N-(3-acetylphenyl)-2-methylbenzamide

• ChemBase ID: 27518
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C16H15NO2/c1-11-6-3-4-9-15(11)16(19)17-14-8-5-7-13(10-14)12(2)18/h3-10H,1-2H3,(H,17,19)
• InChIKey: SHQAFCBVQTWALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-methylbenzamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-methylbenzamide
• Synonyms: N-(3-Acetylphenyl)-2-methylbenzamide

Database IDs

• MDL Number: MFCD00433394
• PubChem SID: 160990825
• PubChem CID: 730580

CALCULATED PROPERTIES

• Acid pKa: 11.071252
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1361985
• LogD (pH = 7.4): 3.1361115
• Log P: 3.1361995
• Molar Refractivity: 77.0355 cm^3
• Polarizability: 28.437922 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false