N-(3-acetylphenyl)-2-methylpropanamide

• ChemBase ID: 27550
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C12H15NO2/c1-8(2)12(15)13-11-6-4-5-10(7-11)9(3)14/h4-8H,1-3H3,(H,13,15)
• InChIKey: ZXVURGVWNYKVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090927
• PubChem SID: 160990857
• PubChem CID: 838176

CALCULATED PROPERTIES

• Acid pKa: 13.747065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0121257
• LogD (pH = 7.4): 2.0121257
• Log P: 2.0121257
• Molar Refractivity: 60.5252 cm^3
• Polarizability: 22.622393 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