3-oxo-N-(2-phenylethyl)butanamide

• ChemBase ID: 259379
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: C(C(=O)NCCc1ccccc1)C(=O)C
• Canonical SMILES: O=C(CC(=O)C)NCCc1ccccc1
• InChI: InChI=1S/C12H15NO2/c1-10(14)9-12(15)13-8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,13,15)
• InChIKey: XBSYBARUVKLDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-(2-phenylethyl)butanamide
• IUPAC Traditional name: 3-oxo-N-(2-phenylethyl)butanamide
• Synonyms: 3-oxo-N-(2-phenylethyl)butanamide

Database IDs

• MDL Number: MFCD00168648
• PubChem SID: 164315289
• PubChem CID: 360022

CALCULATED PROPERTIES

• Acid pKa: 10.8688965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4283742
• LogD (pH = 7.4): 1.4282286
• Log P: 1.4283761
• Molar Refractivity: 58.6254 cm^3
• Polarizability: 22.65531 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%