N-butyl-2-chloropropanamide

• ChemBase ID: 253826
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: C(=O)(NCCCC)C(Cl)C
• Canonical SMILES: CCCCNC(=O)C(Cl)C
• InChI: InChI=1S/C7H14ClNO/c1-3-4-5-9-7(10)6(2)8/h6H,3-5H2,1-2H3,(H,9,10)
• InChIKey: JDRABRLBYCLUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-2-chloropropanamide
• IUPAC Traditional name: N-butyl-2-chloropropanamide
• Synonyms: N-butyl-2-chloropropanamide

Database IDs

• MDL Number: MFCD09949372
• PubChem SID: 164309736
• PubChem CID: 13828389

CALCULATED PROPERTIES

• Acid pKa: 13.438017
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6233948
• LogD (pH = 7.4): 1.6233945
• Log P: 1.6233948
• Molar Refractivity: 42.4833 cm^3
• Polarizability: 16.680826 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.651

Product Information

• Purity: 95%