N-(4-acetylphenyl)-2-methylbenzamide

• ChemBase ID: 27517
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C16H15NO2/c1-11-5-3-4-6-15(11)16(19)17-14-9-7-13(8-10-14)12(2)18/h3-10H,1-2H3,(H,17,19)
• InChIKey: IYIKQSKTEPKKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-2-methylbenzamide
• IUPAC Traditional name: N-(4-acetylphenyl)-2-methylbenzamide
• Synonyms: N-(4-Acetylphenyl)-2-methylbenzamide

Database IDs

• MDL Number: MFCD00430370
• PubChem SID: 160990824
• PubChem CID: 2171069

CALCULATED PROPERTIES

• Acid pKa: 11.557912
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1361992
• LogD (pH = 7.4): 3.1361709
• Log P: 3.1361995
• Molar Refractivity: 77.0355 cm^3
• Polarizability: 28.437742 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