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

• ChemBase ID: 16685
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: c1(CCC(NC(=O)CCl)C)ccccc1
• Canonical SMILES: ClCC(=O)NC(CCc1ccccc1)C
• InChI: InChI=1S/C12H16ClNO/c1-10(14-12(15)9-13)7-8-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,14,15)
• InChIKey: GBJRIBKHNZKXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-phenylbutan-2-yl)acetamide
• Synonyms: 2-Chloro-N-(1-methyl-3-phenyl-propyl)-acetamide

Database IDs

• MDL Number: MFCD03147346
• PubChem SID: 160979992
• PubChem CID: 3151116

CALCULATED PROPERTIES

• Acid pKa: 13.446595
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6050096
• LogD (pH = 7.4): 2.6050093
• Log P: 2.6050096
• Molar Refractivity: 62.5032 cm^3
• Polarizability: 24.402025 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false