2,2,2'-TRIMETHYLPROPIONANILIDE

The Propanamide,2,2-dimethyl-N-(2-methylphenyl)-, with the CAS registry number 61495-04-3, is also known as 2,6-Dimethylisobutyranilide. It belongs to the product categories of Amides; Carbonyl Compounds; Organic Building Blocks. This chemical's molecular formula is C₁₂H₁₇NO and molecular weight is 191.27. What's more, its IUPAC name is 2,2-dimethyl-N-(2-methylphenyl)propanamide.

Physical properties of Propanamide,2,2-dimethyl-N-(2-methylphenyl)- are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 75.13; (6)ACD/BCF (pH 7.4): 75.13; (7)ACD/KOC (pH 5.5): 766.13; (8)ACD/KOC (pH 7.4): 766.16; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å²; (13)Index of Refraction: 1.541; (14)Molar Refractivity: 59.21 cm³; (15)Molar Volume: 188.3 cm³; (16)Polarizability: 23.47×10^-24cm³; (17)Surface Tension: 36.5 dyne/cm; (18)Density: 1.015 g/cm³; (19)Flash Point: 189.8 °C; (20)Enthalpy of Vaporization: 56.1 kJ/mol; (21)Boiling Point: 319.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000338 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2-dimethyl-propionyl chloride and 2-methyl-aniline at the temperature of 0°C. This reaction will need reagent Et₃N and solvent CH₂Cl₂ with the reaction time of 0.5 hour. The yield is about 88%.

Uses of Propanamide,2,2-dimethyl-N-(2-methylphenyl)-: it can be used to produce 2-tert-butyl-indole at the ambient temperature. It will need reagent n-butyllithium and solvent tetrahydrofuran with the reaction time of 16 hours. The yield is about 87%.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Nc1ccccc1C)C(C)(C)C
(2)Std. InChI: InChI=1S/C12H17NO/c1-9-7-5-6-8-10(9)13-11(14)12(2,3)4/h5-8H,1-4H3,(H,13,14)
(3)Std. InChIKey: CSGRQLUGMVFNON-UHFFFAOYSA-N