N-[4-(benzyloxy)phenyl]-2-bromoacetamide

• ChemBase ID: 32272
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: C(=O)(Nc1ccc(OCc2ccccc2)cc1)CBr
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C15H14BrNO2/c16-10-15(18)17-13-6-8-14(9-7-13)19-11-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)
• InChIKey: WKOMCNHYMXNUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(benzyloxy)phenyl]-2-bromoacetamide
• IUPAC Traditional name: N-[4-(benzyloxy)phenyl]-2-bromoacetamide
• Synonyms: N-[4-(Benzyloxy)phenyl]-2-bromoacetamide

Database IDs

• MDL Number: MFCD02974374
• PubChem SID: 160995579
• PubChem CID: 3415349

CALCULATED PROPERTIES

• Acid pKa: 14.168362
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.500597
• LogD (pH = 7.4): 3.500597
• Log P: 3.500597
• Molar Refractivity: 79.7335 cm^3
• Polarizability: 29.96015 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false