N-(3,5-dimethylphenyl)-3-methylbenzamide

• ChemBase ID: 300702
• Molecular Formular: C16H17NO
• Molecular Mass: 239.31228
• Monoisotopic Mass: 239.13101417
• SMILES: Cc1cccc(c1)C(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C16H17NO/c1-11-5-4-6-14(8-11)16(18)17-15-9-12(2)7-13(3)10-15/h4-10H,1-3H3,(H,17,18)
• InChIKey: KLZZKRUWHXMCFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-3-methylbenzamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-3-methylbenzamide
• Synonyms: 3-Methyl-N-(3,5-dimethylphenyl)benzamide

Database IDs

• CAS Number: 346720-25-0
• MDL Number: MFCD01034055

CALCULATED PROPERTIES

• Acid pKa: 14.767137
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.605395
• LogD (pH = 7.4): 4.605395
• Log P: 4.605395
• Molar Refractivity: 76.7151 cm^3
• Polarizability: 28.256462 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• 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%