N-[4-(benzyloxy)phenyl]-3-chloropropanamide

• ChemBase ID: 239777
• Molecular Formular: C16H16ClNO2
• Molecular Mass: 289.75674
• Monoisotopic Mass: 289.08695644
• SMILES: C(=O)(Nc1ccc(OCc2ccccc2)cc1)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C16H16ClNO2/c17-11-10-16(19)18-14-6-8-15(9-7-14)20-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,18,19)
• InChIKey: LEPSISFBZXUROW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(benzyloxy)phenyl]-3-chloropropanamide
• IUPAC Traditional name: N-[4-(benzyloxy)phenyl]-3-chloropropanamide
• Synonyms: N-[4-(benzyloxy)phenyl]-3-chloropropanamide

Database IDs

• MDL Number: MFCD00426541
• PubChem SID: 164295687
• PubChem CID: 3314390

CALCULATED PROPERTIES

• Acid pKa: 14.701666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5521145
• LogD (pH = 7.4): 3.5521145
• Log P: 3.5521145
• Molar Refractivity: 81.4494 cm^3
• Polarizability: 30.97036 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.596

Product Information

• Purity: 95%