4-amino-N-[4-(benzyloxy)phenyl]butanamide

• ChemBase ID: 4757
• Molecular Formular: C17H20N2O2
• Molecular Mass: 284.3529
• Monoisotopic Mass: 284.15247789
• SMILES: NCCCC(=O)Nc1ccc(cc1)OCc1ccccc1
• Canonical SMILES: NCCCC(=O)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C17H20N2O2/c18-12-4-7-17(20)19-15-8-10-16(11-9-15)21-13-14-5-2-1-3-6-14/h1-3,5-6,8-11H,4,7,12-13,18H2,(H,19,20)
• InChIKey: QTWBKNVNGVYTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[4-(benzyloxy)phenyl]butanamide
• IUPAC Traditional name: 4-amino-N-[4-(benzyloxy)phenyl]butanamide
• Synonyms: 4-amino-N-[4-(benzyloxy)phenyl]butanamide

Database IDs

• PubChem SID: 160968189; 99443575
• PubChem CID: 22692237

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6389539
• LogD (pH = 7.4): -0.0788393
• Log P: 2.379302
• Molar Refractivity: 84.8109 cm^3
• Polarizability: 32.532127 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.34
• LOG S: -4.27
• Solubility (Water): 1.52e-02 g/l

DETAILS

DrugBank - DB07104

Drug information: experimental