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

• ChemBase ID: 244323
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: N(C(=O)CCl)C(c1ccccc1)CCC
• Canonical SMILES: CCCC(c1ccccc1)NC(=O)CCl
• InChI: InChI=1S/C12H16ClNO/c1-2-6-11(14-12(15)9-13)10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)
• InChIKey: FIVPETANTXQLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 40023-34-5
• MDL Number: MFCD06380325
• PubChem SID: 164300233
• PubChem CID: 4961769

CALCULATED PROPERTIES

• Acid pKa: 12.168798
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8388708
• LogD (pH = 7.4): 2.838864
• Log P: 2.8388708
• Molar Refractivity: 62.2722 cm^3
• Polarizability: 24.399368 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.93

Product Information

• Purity: 95%