N-(3-acetylphenyl)propanamide

• ChemBase ID: 27465
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1(C(=O)C)cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C11H13NO2/c1-3-11(14)12-10-6-4-5-9(7-10)8(2)13/h4-7H,3H2,1-2H3,(H,12,14)
• InChIKey: WPKYWZVHSQINPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 39569-28-3
• MDL Number: MFCD00791263
• PubChem SID: 160990772
• PubChem CID: 903063

CALCULATED PROPERTIES

• Acid pKa: 13.89126
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4691396
• LogD (pH = 7.4): 1.4691395
• Log P: 1.4691396
• Molar Refractivity: 55.9507 cm^3
• Polarizability: 20.781666 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