N-[4-(aminomethyl)phenyl]-4-phenoxybutanamide

• ChemBase ID: 258545
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: C(=O)(Nc1ccc(cc1)CN)CCCOc1ccccc1
• Canonical SMILES: NCc1ccc(cc1)NC(=O)CCCOc1ccccc1
• InChI: InChI=1S/C17H20N2O2/c18-13-14-8-10-15(11-9-14)19-17(20)7-4-12-21-16-5-2-1-3-6-16/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)
• InChIKey: LFMJREKGYGAGIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(aminomethyl)phenyl]-4-phenoxybutanamide
• IUPAC Traditional name: N-[4-(aminomethyl)phenyl]-4-phenoxybutanamide
• Synonyms: N-[4-(aminomethyl)phenyl]-4-phenoxybutanamide

Database IDs

• MDL Number: MFCD09727952
• PubChem SID: 164314455
• PubChem CID: 16781254

CALCULATED PROPERTIES

• Acid pKa: 14.180374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.60648894
• LogD (pH = 7.4): 0.3491827
• Log P: 2.379302
• Molar Refractivity: 84.8109 cm^3
• Polarizability: 32.5347 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 98°C
• Hydrophobicity(logP): 2.433

Product Information

• Purity: 95%