3-amino-N-phenylpropanamide

• ChemBase ID: 274446
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(Nc1ccccc1)CCN
• Canonical SMILES: NCCC(=O)Nc1ccccc1
• InChI: InChI=1S/C9H12N2O/c10-7-6-9(12)11-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)
• InChIKey: JNWVYFVCBJPQTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-phenylpropanamide
• IUPAC Traditional name: 3-amino-N-phenylpropanamide
• Synonyms: 3-amino-N-phenylpropanamide; N~1~-phenyl-beta-alaninamide

Database IDs

• CAS Number: 57528-64-0
• MDL Number: MFCD02094159
• PubChem SID: 164330356
• PubChem CID: 11652030

CALCULATED PROPERTIES

• Acid pKa: 14.143866
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.410186
• LogD (pH = 7.4): -1.1873541
• Log P: 0.52383906
• Molar Refractivity: 48.9801 cm^3
• Polarizability: 18.575668 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62 - 64°C
• Hydrophobicity(logP): 0.596

Product Information

• Purity: 95%