2-({[4-(benzyloxy)phenyl]methyl}amino)acetamide

• ChemBase ID: 263104
• Molecular Formular: C16H18N2O2
• Molecular Mass: 270.32632
• Monoisotopic Mass: 270.13682783
• SMILES: C(=O)(N)CNCc1ccc(OCc2ccccc2)cc1
• Canonical SMILES: NC(=O)CNCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H18N2O2/c17-16(19)11-18-10-13-6-8-15(9-7-13)20-12-14-4-2-1-3-5-14/h1-9,18H,10-12H2,(H2,17,19)
• InChIKey: QPCKNQVICWJWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(benzyloxy)phenyl]methyl}amino)acetamide
• IUPAC Traditional name: 2-({[4-(benzyloxy)phenyl]methyl}amino)acetamide
• Synonyms: 2-({[4-(benzyloxy)phenyl]methyl}amino)acetamide

Database IDs

• MDL Number: MFCD09043791
• PubChem SID: 164319014
• PubChem CID: 10588118

CALCULATED PROPERTIES

• Acid pKa: 15.711892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7612178
• LogD (pH = 7.4): 0.9722823
• Log P: 1.7694372
• Molar Refractivity: 78.2886 cm^3
• Polarizability: 30.697107 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.038

Product Information

• Purity: 95%