3-methyl-N-[(2-methylphenyl)methyl]benzamide

• ChemBase ID: 300892
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: Cc1cccc(c1)C(=O)NCc1ccccc1C
• Canonical SMILES: Cc1cccc(c1)C(=O)NCc1ccccc1C
• InChI: InChI=1S/C16H17NO/c1-12-6-5-9-14(10-12)16(18)17-11-15-8-4-3-7-13(15)2/h3-10H,11H2,1-2H3,(H,17,18)
• InChIKey: FUEKNKBBVXGVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-[(2-methylphenyl)methyl]benzamide
• IUPAC Traditional name: 3-methyl-N-[(2-methylphenyl)methyl]benzamide
• Synonyms: 3-Methyl-N-(2-methylbenzyl)benzamide

Database IDs

• CAS Number: 915898-30-5
• MDL Number: MFCD07969222

CALCULATED PROPERTIES

• Acid pKa: 15.070986
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.798878
• LogD (pH = 7.4): 3.798878
• Log P: 3.798878
• Molar Refractivity: 74.7281 cm^3
• Polarizability: 28.1457 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• 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%