N-[4-(butan-2-yl)phenyl]-3-chloropropanamide

• ChemBase ID: 60541
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: C(=O)(Nc1ccc(cc1)C(CC)C)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)C(CC)C
• InChI: InChI=1S/C13H18ClNO/c1-3-10(2)11-4-6-12(7-5-11)15-13(16)8-9-14/h4-7,10H,3,8-9H2,1-2H3,(H,15,16)
• InChIKey: LNERRDGMCUENRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(butan-2-yl)phenyl]-3-chloropropanamide
• IUPAC Traditional name: 3-chloro-N-[4-(sec-butyl)phenyl]propanamide
• Synonyms: N-(4-sec-Butylphenyl)-3-chloropropanamide

Database IDs

• CAS Number: 20331-29-7
• MDL Number: MFCD02973804
• PubChem SID: 162026282
• PubChem CID: 3362990

CALCULATED PROPERTIES

• Acid pKa: 14.43256
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6748905
• LogD (pH = 7.4): 3.6748905
• Log P: 3.6748905
• Molar Refractivity: 69.1654 cm^3
• Polarizability: 26.14982 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false