N-(butan-2-yl)-2-chloropropanamide

• ChemBase ID: 253823
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: C(=O)(NC(CC)C)C(Cl)C
• Canonical SMILES: CCC(NC(=O)C(Cl)C)C
• InChI: InChI=1S/C7H14ClNO/c1-4-5(2)9-7(10)6(3)8/h5-6H,4H2,1-3H3,(H,9,10)
• InChIKey: RECKOKCQSMADRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-chloropropanamide
• IUPAC Traditional name: 2-chloro-N-(sec-butyl)propanamide
• Synonyms: N-(butan-2-yl)-2-chloropropanamide

Database IDs

• MDL Number: MFCD09950865
• PubChem SID: 164309733
• PubChem CID: 14711532

CALCULATED PROPERTIES

• Acid pKa: 13.327969
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5954012
• LogD (pH = 7.4): 1.5954007
• Log P: 1.5954012
• Molar Refractivity: 42.3011 cm^3
• Polarizability: 16.680826 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.431

Product Information

• Purity: 95%