3-DIETHYLAMINO-1-PHENYLPROPYNE

The 2-Propyn-1-amine,N,N-diethyl-3-phenyl-, with the CAS registry number 22396-72-1, is also known as 3-Diethylamino-1-phenylpropyne. This chemical's molecular formula is C₁₃H₁₇N and molecular weight is 187.28. What's more, its systematic name is N,N-Diethyl-3-phenylprop-2-yn-1-amine.

Physical properties of 2-Propyn-1-amine,N,N-diethyl-3-phenyl- are: (1)ACD/LogP: 4.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 3.26; (5)ACD/BCF (pH 5.5): 2.2; (6)ACD/BCF (pH 7.4): 106.12; (7)ACD/KOC (pH 5.5): 11.18; (8)ACD/KOC (pH 7.4): 539.96; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 3.24 Å²; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 61.05 cm³; (15)Molar Volume: 195 cm³; (16)Polarizability: 24.2×10^-24 cm³; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 0.96 g/cm³; (19)Flash Point: 106.3 °C; (20)Enthalpy of Vaporization: 50.66 kJ/mol; (21)Boiling Point: 268.6 °C at 760 mmHg; (22)Vapour Pressure: 0.00764 mmHg at 25°C.

Preparation: this chemical can be prepared by diethyl-prop-2-ynyl-amine and iodobenzene at the temperature of 110 °C. This reaction will need reagent K₂CO₃ and solvent dimethylformamide with the reaction time of 20 hours. This reaction will also need catalyst [PdCl(C₃H₅)]₂. The yield is about 94%.

Uses of 2-Propyn-1-amine,N,N-diethyl-3-phenyl-: it can be used to produce trans-Cinnamyl-diaethylamin at the temperature of 40 °C. It will need reagent diisobutylaluminiumhydrid and solvent toluene with the reaction time of 3 hours. The yield is about 84%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCN(CC)CC#CC1=CC=CC=C1
(2)InChI: InChI=1S/C13H17N/c1-3-14(4-2)12-8-11-13-9-6-5-7-10-13/h5-7,9-10H,3-4,12H2,1-2H3
(3)InChIKey: NGTMXVYXKKHDPO-UHFFFAOYSA-N