2-chloro-N-(2-methylpropyl)propanamide

• ChemBase ID: 251712
• Molecular Formular: C7H14ClNO
• Molecular Mass: 163.64516
• Monoisotopic Mass: 163.07639175
• SMILES: C(=O)(NCC(C)C)C(Cl)C
• Canonical SMILES: CC(CNC(=O)C(Cl)C)C
• InChI: InChI=1S/C7H14ClNO/c1-5(2)4-9-7(10)6(3)8/h5-6H,4H2,1-3H3,(H,9,10)
• InChIKey: DACYGWNELUVMHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methylpropyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-methylpropyl)propanamide
• Synonyms: 2-chloro-N-isobutylpropanamide

Database IDs

• CAS Number: 87603-45-0
• MDL Number: MFCD09802009
• PubChem SID: 164307622
• PubChem CID: 20441641

CALCULATED PROPERTIES

• Acid pKa: 13.428148
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5437989
• LogD (pH = 7.4): 1.5437986
• Log P: 1.5437989
• Molar Refractivity: 42.3539 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

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 1.521

Product Information

• Purity: 95%