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

• ChemBase ID: 233594
• Molecular Formular: C16H16ClNO2
• Molecular Mass: 289.75674
• Monoisotopic Mass: 289.08695644
• SMILES: C(=O)(Nc1ccc(OCc2ccccc2)cc1)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)OCc1ccccc1)Cl
• InChI: InChI=1S/C16H16ClNO2/c1-12(17)16(19)18-14-7-9-15(10-8-14)20-11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,18,19)
• InChIKey: SWOIBPNEUOSMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263137
• PubChem SID: 164289504
• PubChem CID: 3293651

CALCULATED PROPERTIES

• Acid pKa: 13.804336
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.883866
• LogD (pH = 7.4): 3.8838658
• Log P: 3.883866
• Molar Refractivity: 81.2439 cm^3
• Polarizability: 30.973846 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 145°C
• Hydrophobicity(logP): 4.146

Product Information

• Purity: 95%