2-chloro-N-(2-phenylbutyl)acetamide

• ChemBase ID: 249153
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(=O)(NCC(c1ccccc1)CC)CCl
• Canonical SMILES: CCC(c1ccccc1)CNC(=O)CCl
• InChI: InChI=1S/C12H16ClNO/c1-2-10(9-14-12(15)8-13)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,14,15)
• InChIKey: YCQOTGXLJFHXJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655619
• PubChem SID: 164305063
• PubChem CID: 4962188

CALCULATED PROPERTIES

• Acid pKa: 13.526114
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5534074
• LogD (pH = 7.4): 2.5534072
• Log P: 2.5534074
• Molar Refractivity: 62.556 cm^3
• Polarizability: 24.401382 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%