2-chloro-N-(4-phenylbutan-2-yl)propanamide

• ChemBase ID: 233603
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C(=O)(NC(CCc1ccccc1)C)C(Cl)C
• Canonical SMILES: CC(NC(=O)C(Cl)C)CCc1ccccc1
• InChI: InChI=1S/C13H18ClNO/c1-10(15-13(16)11(2)14)8-9-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,15,16)
• InChIKey: HMNUMSKIRHYVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-phenylbutan-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(4-phenylbutan-2-yl)propanamide
• Synonyms: 2-chloro-N-(1-methyl-3-phenylpropyl)propanamide

Database IDs

• MDL Number: MFCD05262972
• PubChem SID: 164289513
• PubChem CID: 4982598

CALCULATED PROPERTIES

• Acid pKa: 13.465509
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1737738
• LogD (pH = 7.4): 3.1737735
• Log P: 3.1737738
• Molar Refractivity: 66.9971 cm^3
• Polarizability: 26.243484 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.849

Product Information

• Purity: 95%