N-{[4-(benzyloxy)phenyl]methyl}-2-chloroacetamide

• ChemBase ID: 117804
• Molecular Formular: C16H16ClNO2
• Molecular Mass: 289.75674
• Monoisotopic Mass: 289.08695644
• SMILES: C(=O)(NCc1ccc(OCc2ccccc2)cc1)CCl
• Canonical SMILES: ClCC(=O)NCc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H16ClNO2/c17-10-16(19)18-11-13-6-8-15(9-7-13)20-12-14-4-2-1-3-5-14/h1-9H,10-12H2,(H,18,19)
• InChIKey: DXRRGIYIUHLBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(benzyloxy)phenyl]methyl}-2-chloroacetamide
• IUPAC Traditional name: N-{[4-(benzyloxy)phenyl]methyl}-2-chloroacetamide
• Synonyms: N-[4-(benzyloxy)benzyl]-2-chloroacetamide

Database IDs

• MDL Number: MFCD16490587
• PubChem SID: 162089708
• PubChem CID: 49657904

CALCULATED PROPERTIES

• Acid pKa: 12.860023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0220065
• LogD (pH = 7.4): 3.022005
• Log P: 3.0220065
• Molar Refractivity: 79.8042 cm^3
• Polarizability: 30.98209 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.503

Product Information

• Purity: 95+%