N-(2-benzylphenyl)-2-chloropropanamide

• ChemBase ID: 253835
• Molecular Formular: C16H16ClNO
• Molecular Mass: 273.75734
• Monoisotopic Mass: 273.09204182
• SMILES: C(=O)(Nc1c(Cc2ccccc2)cccc1)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)Nc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C16H16ClNO/c1-12(17)16(19)18-15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,18,19)
• InChIKey: SEMYEVBPBWFAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-benzylphenyl)-2-chloropropanamide
• IUPAC Traditional name: N-(2-benzylphenyl)-2-chloropropanamide
• Synonyms: N-(2-benzylphenyl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD12621116
• PubChem SID: 164309745
• PubChem CID: 43184752

CALCULATED PROPERTIES

• Acid pKa: 13.272109
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4088583
• LogD (pH = 7.4): 4.408858
• Log P: 4.4088583
• Molar Refractivity: 79.9053 cm^3
• Polarizability: 30.22516 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 3.5

Product Information

• Purity: 95%