2-amino-3-phenylpropanamide

• ChemBase ID: 264243
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(C(Cc1ccccc1)N)N
• Canonical SMILES: NC(C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C9H12N2O/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H2,11,12)
• InChIKey: OBSIQMZKFXFYLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-phenylpropanamide
• IUPAC Traditional name: phenylalanine amide
• Synonyms: 2-amino-3-phenylpropanamide

Database IDs

• MDL Number: MFCD09948489
• PubChem SID: 164320153
• PubChem CID: 194097

CALCULATED PROPERTIES

• Acid pKa: 16.337788
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.131882
• LogD (pH = 7.4): -0.43836388
• Log P: 0.27067244
• Molar Refractivity: 46.9385 cm^3
• Polarizability: 18.586464 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): -0.144

Product Information

• Purity: 95%