N-(3-aminophenyl)-2-phenoxypropanamide

• ChemBase ID: 22648
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: C(=O)(Nc1cc(N)ccc1)C(Oc1ccccc1)C
• Canonical SMILES: Nc1cccc(c1)NC(=O)C(Oc1ccccc1)C
• InChI: InChI=1S/C15H16N2O2/c1-11(19-14-8-3-2-4-9-14)15(18)17-13-7-5-6-12(16)10-13/h2-11H,16H2,1H3,(H,17,18)
• InChIKey: CATYMVCFAKOKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-phenoxypropanamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-phenoxypropanamide
• Synonyms: N-(3-Aminophenyl)-2-phenoxypropanamide

Database IDs

• MDL Number: MFCD09738682
• PubChem SID: 160985955
• PubChem CID: 16791886

CALCULATED PROPERTIES

• Acid pKa: 12.71595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4578483
• LogD (pH = 7.4): 2.4675705
• Log P: 2.467698
• Molar Refractivity: 76.0774 cm^3
• Polarizability: 28.460226 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false