2-chloro-N-(pentan-3-yl)propanamide

• ChemBase ID: 253833
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: C(=O)(NC(CC)CC)C(Cl)C
• Canonical SMILES: CCC(NC(=O)C(Cl)C)CC
• InChI: InChI=1S/C8H16ClNO/c1-4-7(5-2)10-8(11)6(3)9/h6-7H,4-5H2,1-3H3,(H,10,11)
• InChIKey: ZOJCNUBERQBDEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(pentan-3-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(pentan-3-yl)propanamide
• Synonyms: 2-chloro-N-(pentan-3-yl)propanamide

Database IDs

• MDL Number: MFCD09942776
• PubChem SID: 164309743
• PubChem CID: 24703528

CALCULATED PROPERTIES

• Acid pKa: 13.430075
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1179235
• LogD (pH = 7.4): 2.1179233
• Log P: 2.1179235
• Molar Refractivity: 46.8251 cm^3
• Polarizability: 18.512938 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.96

Product Information

• Purity: 95%