N-(3-aminophenyl)-3-phenylpropanamide

• ChemBase ID: 22611
• Molecular Formular: C15H16N2O
• Molecular Mass: 240.30034
• Monoisotopic Mass: 240.12626314
• SMILES: C(=O)(Nc1cc(N)ccc1)CCc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N)CCc1ccccc1
• InChI: InChI=1S/C15H16N2O/c16-13-7-4-8-14(11-13)17-15(18)10-9-12-5-2-1-3-6-12/h1-8,11H,9-10,16H2,(H,17,18)
• InChIKey: HVIXXESZUFTZMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-(3-aminophenyl)-3-phenylpropanamide
• Synonyms: N-(3-Aminophenyl)-3-phenylpropanamide

Database IDs

• CAS Number: 754162-13-5
• MDL Number: MFCD08691856
• PubChem SID: 160985918
• PubChem CID: 16785804

CALCULATED PROPERTIES

• Acid pKa: 14.112402
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6483638
• LogD (pH = 7.4): 2.660778
• Log P: 2.6609387
• Molar Refractivity: 74.9443 cm^3
• Polarizability: 27.798641 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false