N-(4-acetylphenyl)-2-methylpropanamide

• ChemBase ID: 27549
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H15NO2/c1-8(2)12(15)13-11-6-4-10(5-7-11)9(3)14/h4-8H,1-3H3,(H,13,15)
• InChIKey: PYYFWHKFMKTHDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00448088
• PubChem SID: 160990856
• PubChem CID: 669247

CALCULATED PROPERTIES

• Acid pKa: 13.524652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0121257
• LogD (pH = 7.4): 2.0121255
• Log P: 2.0121257
• Molar Refractivity: 60.5252 cm^3
• Polarizability: 22.6222 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