N-(4-butylphenyl)-3-chloropropanamide

• ChemBase ID: 60543
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C(=O)(Nc1ccc(cc1)CCCC)CCCl
• Canonical SMILES: CCCCc1ccc(cc1)NC(=O)CCCl
• InChI: InChI=1S/C13H18ClNO/c1-2-3-4-11-5-7-12(8-6-11)15-13(16)9-10-14/h5-8H,2-4,9-10H2,1H3,(H,15,16)
• InChIKey: INOJDKOCKGZNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-butylphenyl)-3-chloropropanamide
• IUPAC Traditional name: N-(4-butylphenyl)-3-chloropropanamide
• Synonyms: N-(4-Butylphenyl)-3-chloropropanamide

Database IDs

• CAS Number: 20331-18-4
• MDL Number: MFCD02973803
• PubChem SID: 162026284
• PubChem CID: 4347393

CALCULATED PROPERTIES

• Acid pKa: 14.463053
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8324401
• LogD (pH = 7.4): 3.8324401
• Log P: 3.8324401
• Molar Refractivity: 69.2178 cm^3
• Polarizability: 26.150621 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false