2-chloro-N-(3-methyl-1-phenylbutyl)acetamide

• ChemBase ID: 247210
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: N(C(CC(C)C)c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(c1ccccc1)CC(C)C
• InChI: InChI=1S/C13H18ClNO/c1-10(2)8-12(15-13(16)9-14)11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,15,16)
• InChIKey: BREYCRYNLNAGQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-methyl-1-phenylbutyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-methyl-1-phenylbutyl)acetamide
• Synonyms: 2-chloro-N-(3-methyl-1-phenylbutyl)acetamide

Database IDs

• MDL Number: MFCD06655402
• PubChem SID: 164303120
• PubChem CID: 4962018

CALCULATED PROPERTIES

• Acid pKa: 12.231771
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1258898
• LogD (pH = 7.4): 3.1258843
• Log P: 3.1258898
• Molar Refractivity: 66.8208 cm^3
• Polarizability: 26.239845 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.329

Product Information

• Purity: 95%