3-(N-Phenyl-N-methyl)aminoacrolein

The systematic name of 3-(N-Phenyl-N-methyl)aminoacrolein is 3-(N-methylanilino)prop-2-enal. With the CAS registry number 14189-82-3, it is also named as 2-Propenal,3-(methylphenylamino)-. In addition, its molecular formula is C₁₀H₁₁NO and molecular weight is 161.20.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.16; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.16; (4)ACD/LogD (pH 7.4): 1.16; (5)ACD/BCF (pH 5.5): 4.5; (6)ACD/BCF (pH 7.4): 4.5; (7)ACD/KOC (pH 5.5): 102.17; (8)ACD/KOC (pH 7.4): 102.17; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 20.31 Å²; (13)Index of Refraction: 1.575; (14)Molar Refractivity: 50.07 cm³; (15)Molar Volume: 151.3 cm³; (16)Polarizability: 19.85×10^-24cm³; (17)Surface Tension: 41.8 dyne/cm; (18)Density: 1.064 g/cm³; (19)Flash Point: 92.1 °C; (20)Enthalpy of Vaporization: 49.3 kJ/mol; (21)Boiling Point: 255.6 °C at 760 mmHg; (22)Vapour Pressure: 0.0162 mmHg at 25 °C.

Preparation of 3-(N-Phenyl-N-methyl)aminoacrolein: this chemical can be prepared by prop-2-yn-1-ol and N-methyl-aniline.



This reaction needs manganese dioxide and benzene at ambient temperature. The yield is 49 %.

Uses of 3-(N-Phenyl-N-methyl)aminoacrolein: this chemical is used as an intermediate of fluvastatin. Additionally, it can react with 2,4,5,7-tetranitrofluorene to get 9-[3-(N-methyl-N-phenylamino)-2-propenylidene]-2,4,5,7-tetranitrofluorene.



This reaction needs acetic anhydride at temperature of 60 °C for 1 hour. The yield is 96 %.

People can use the following data to convert to the molecule structure.
(1)SMILES: CN(C=CC=O)c1ccccc1
(2)InChI: InChI=1/C10H11NO/c1-11(8-5-9-12)10-6-3-2-4-7-10/h2-9H,1H3
(3)InChIKey: YLMOTKLYENPQLK-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C10H11NO/c1-11(8-5-9-12)10-6-3-2-4-7-10/h2-9H,1H3
(5)Std. InChIKey: YLMOTKLYENPQLK-UHFFFAOYSA-N