N-benzyl-3-methyl-N-(propan-2-yl)benzamide

• ChemBase ID: 300495
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: Cc1cccc(c1)C(=O)N(Cc1ccccc1)C(C)C
• Canonical SMILES: Cc1cccc(c1)C(=O)N(C(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H21NO/c1-14(2)19(13-16-9-5-4-6-10-16)18(20)17-11-7-8-15(3)12-17/h4-12,14H,13H2,1-3H3
• InChIKey: HALAOZZIEMLHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-methyl-N-(propan-2-yl)benzamide
• IUPAC Traditional name: N-benzyl-N-isopropyl-3-methylbenzamide
• Synonyms: N-Benzyl-N-isopropyl-3-methylbenzamide

Database IDs

• CAS Number: 349096-38-4
• MDL Number: MFCD00784147

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2825155
• LogD (pH = 7.4): 4.2825155
• Log P: 4.2825155
• Molar Refractivity: 83.751 cm^3
• Polarizability: 31.917435 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%