2-chloro-N-(4-phenylbutyl)acetamide

• ChemBase ID: 253989
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: C(=O)(NCCCCc1ccccc1)CCl
• Canonical SMILES: ClCC(=O)NCCCCc1ccccc1
• InChI: InChI=1S/C12H16ClNO/c13-10-12(15)14-9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2,(H,14,15)
• InChIKey: JLYLPENIFFWWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-phenylbutyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(4-phenylbutyl)acetamide
• Synonyms: 2-chloro-N-(4-phenylbutyl)acetamide

Database IDs

• MDL Number: MFCD03379650
• PubChem SID: 164309899
• PubChem CID: 3624548

CALCULATED PROPERTIES

• Polarizability: 24.326996 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.610459
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6330032
• LogD (pH = 7.4): 2.633003
• Log P: 2.6330032
• Molar Refractivity: 62.6854 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.54

Product Information

• Purity: 95%