Product Name

  • Name

    N-(1-Ethylpropyl)-3,4-dimethylaniline

  • EINECS
  • CAS No. 56038-89-2
  • Article Data5
  • CAS DataBase
  • Density 0.92 g/cm3
  • Solubility
  • Melting Point
  • Formula C13H21N
  • Boiling Point 290.2 °C at 760 mmHg
  • Molecular Weight 191.316
  • Flash Point 129 °C
  • Transport Information
  • Appearance Red-brown to brown liquid
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 56038-89-2 (N-(1-Ethylpropyl)-3,4-dimethylaniline)
  • Hazard Symbols
  • Synonyms N-(1-Ethylpropyl)-3,4-dimethylaniline;N-(1-Ethylpropyl)-3,4-xylidine;
  • PSA 12.03000
  • LogP 3.97690

Synthetic route

3,4-dimethyliodobenzene
31599-61-8

3,4-dimethyliodobenzene

3-aminopentane
616-24-0

3-aminopentane

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

Conditions
ConditionsYield
With bis-triphenylphosphine-palladium(II) chloride; palladium diacetate; sodium carbonate; sodium t-butanolate In 5,5-dimethyl-1,3-cyclohexadiene at 90℃; for 6h; Reagent/catalyst; Temperature; Buchwald-Hartwig Coupling;99.5%
4-chloro-1,2-dimethylbenzene
615-60-1

4-chloro-1,2-dimethylbenzene

3-aminopentane
616-24-0

3-aminopentane

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

Conditions
ConditionsYield
With bis-triphenylphosphine-palladium(II) chloride; palladium diacetate; sodium carbonate; sodium t-butanolate In toluene at 80℃; for 6h; Temperature; Reagent/catalyst; Buchwald-Hartwig Coupling;98.9%
3-aminopentane
616-24-0

3-aminopentane

3,4-dimethylphenyl trifluoromethanesulfonate
255837-23-1

3,4-dimethylphenyl trifluoromethanesulfonate

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

Conditions
ConditionsYield
With bis-triphenylphosphine-palladium(II) chloride; palladium diacetate; sodium carbonate; sodium t-butanolate In toluene at 90℃; for 6h; Reagent/catalyst; Buchwald-Hartwig Coupling;98.4%
4-amino-o-xylene
95-64-7

4-amino-o-xylene

pentan-3-one
96-22-0

pentan-3-one

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

Conditions
ConditionsYield
platinum95.4%
With naphthalene-2-sulfonate; platinum on carbon; hydrogen at 60 - 70℃; under 3750.38 - 7500.75 Torr; for 1h; Autoclave; Inert atmosphere;
4-bromo-o-xylene
583-71-1

4-bromo-o-xylene

3-aminopentane
616-24-0

3-aminopentane

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; caesium carbonate In toluene at 80℃; for 6h; Reagent/catalyst; Buchwald-Hartwig Coupling;93.7%
3,5-Dihydroxybenzoic acid
99-10-5

3,5-Dihydroxybenzoic acid

4-amino-o-xylene
95-64-7

4-amino-o-xylene

pentan-3-one
96-22-0

pentan-3-one

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

Conditions
ConditionsYield
platinum75.1%
N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

acetic anhydride
108-24-7

acetic anhydride

N-(1-ethylpropyl)-N-(3,4-dimethylphenyl)acetamide

N-(1-ethylpropyl)-N-(3,4-dimethylphenyl)acetamide

Conditions
ConditionsYield
at 110℃; for 5h;99.1%
4-bromoethylbutanoate
2969-81-5

4-bromoethylbutanoate

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

C19H31NO2

C19H31NO2

Conditions
ConditionsYield
With potassium hydroxide In acetone for 3h; Reflux;94.97%
N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

chlorobenzene
108-90-7

chlorobenzene

Conditions
ConditionsYield
With sulfuric acid; nitric acid In water; 1,2-dichloro-ethane
N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

A

N-(1-Ethylpropyl)-6-nitro-3,4-xylidin
56038-88-1

N-(1-Ethylpropyl)-6-nitro-3,4-xylidin

B

N-(1-Ethylpropyl)-2-nitro-3,4-xylidin
56038-87-0

N-(1-Ethylpropyl)-2-nitro-3,4-xylidin

Conditions
ConditionsYield
With nitric acid at 30℃;
N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

A

N-nitroso-N-(1-ethylpropyl)-2,6-dinitro-3,4-dimethyl-benzenamine

N-nitroso-N-(1-ethylpropyl)-2,6-dinitro-3,4-dimethyl-benzenamine

B

N-(1-ethylpropyl)-N,2,6-trinitro-3,4-xylidine
73215-09-5

N-(1-ethylpropyl)-N,2,6-trinitro-3,4-xylidine

C

prowl
40487-42-1

prowl

Conditions
ConditionsYield
Stage #1: N-(1-ethylpropyl)-3,4-dimethyl-benzenamine With nitric acid at 30℃;
Stage #2: at 30 - 60℃; Overall yield = 89 %;
N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

A

prowl
40487-42-1

prowl

B

C13H17N3O4
1417827-06-5

C13H17N3O4

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: nitric acid / 1,2-dichloro-ethane; water / 1 h / 60 °C
2: 0.17 h / 180 °C
View Scheme
N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: nitric acid / 30 °C
1.2: 30 - 60 °C
2.1: iron(III) chloride; hydrogenchloride / 3 h / 75 °C
View Scheme
Multi-step reaction with 2 steps
1: nitric acid / 1,2-dichloro-ethane; water / 1 h / 60 °C
2: iron(III) chloride; hydrogenchloride / 3 h / 75 °C
View Scheme
Multi-step reaction with 3 steps
1: 5 h / 110 °C
2: nitric acid / 1,2-dichloro-ethane / 7 h / 40 °C
3: sulfuric acid / 1,2-dichloro-ethane; water / 4 h / 85 °C
View Scheme
N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

A

N-nitroso-N-(1-ethylpropyl)-2,6-dinitro-3,4-dimethyl-benzenamine

N-nitroso-N-(1-ethylpropyl)-2,6-dinitro-3,4-dimethyl-benzenamine

B

prowl
40487-42-1

prowl

Conditions
ConditionsYield
With nitric acid In water; 1,2-dichloro-ethane at 60℃; for 1h; Temperature; Concentration; Reagent/catalyst; Overall yield = 97 %; Overall yield = 0.54 kg;
Stage #1: N-(1-ethylpropyl)-3,4-dimethyl-benzenamine With nitric acid at 30℃;
Stage #2: at 30 - 60℃; for 4h; Overall yield = 89 %;
N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

N-(1-ethylpropyl)-2,6-dinitro-N-(3,4-dimethylphenyl)acetamide

N-(1-ethylpropyl)-2,6-dinitro-N-(3,4-dimethylphenyl)acetamide

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: 5 h / 110 °C
2: nitric acid / 1,2-dichloro-ethane / 7 h / 40 °C
View Scheme
N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

C17H25N3O6

C17H25N3O6

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: potassium hydroxide / acetone / 3 h / Reflux
2: sulfuric acid; nitric acid / 4 h / 20 °C
3: potassium hydroxide; water / 3 h / 60 °C
View Scheme
4-bromoethylbutanoate
2969-81-5

4-bromoethylbutanoate

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine
56038-89-2

N-(1-ethylpropyl)-3,4-dimethyl-benzenamine

C19H29N3O6

C19H29N3O6

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: potassium hydroxide / acetone / 3 h / Reflux
2: sulfuric acid; nitric acid / 4 h / 20 °C
View Scheme

N-(1-Ethylpropyl)-3,4-dimethylaniline Specification

The CAS register number of N-(1-Ethylpropyl)-3,4-dimethylaniline is 56038-89-2. It also can be called as Benzenamine,N-(1-ethylpropyl)-3,4-dimethyl- and the IUPAC name about this chemical is 3,4-dimethyl-N-pentan-3-ylaniline. The molecular formula about this chemical is C13H21N and molecular weight is 191.31. 

Physical properties about N-(1-Ethylpropyl)-3,4-dimethylaniline are: (1)ACD/LogP: 4.46; (2)ACD/LogD (pH 5.5): 3.76; (3)ACD/LogD (pH 7.4): 4.44; (4)ACD/BCF (pH 5.5): 286.03; (5)ACD/BCF (pH 7.4): 1366.22; (6)ACD/KOC (pH 5.5): 1261.02; (7)ACD/KOC (pH 7.4): 6023.26; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 3.24Å2; (12)Index of Refraction: 1.528; (13)Molar Refractivity: 64 cm3; (14)Molar Volume: 207.8 cm3; (15)Polarizability: 25.37x10-24cm3; (16)Surface Tension: 32.9 dyne/cm; (17)Enthalpy of Vaporization: 52.95 kJ/mol; (18)Boiling Point: 290.2 °C at 760 mmHg; (19)Vapour Pressure: 0.0021 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N(c1cc(c(cc1)C)C)C(CC)CC
(2)InChI: InChI=1/C13H21N/c1-5-12(6-2)14-13-8-7-10(3)11(4)9-13/h7-9,12,14H,5-6H2,1-4H3
(3)InChIKey: ZOTRFGNOTDLOAU-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C13H21N/c1-5-12(6-2)14-13-8-7-10(3)11(4)9-13/h7-9,12,14H,5-6H2,1-4H3
(5)Std. InChIKey: ZOTRFGNOTDLOAU-UHFFFAOYSA-N

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