2-chloro-N-(3-methylbutyl)propanamide

• ChemBase ID: 253829
• Molecular Formular: C8H16ClNO
• Molecular Mass: 177.67174
• Monoisotopic Mass: 177.09204182
• SMILES: C(=O)(NCCC(C)C)C(Cl)C
• Canonical SMILES: CC(CCNC(=O)C(Cl)C)C
• InChI: InChI=1S/C8H16ClNO/c1-6(2)4-5-10-8(11)7(3)9/h6-7H,4-5H2,1-3H3,(H,10,11)
• InChIKey: FFVVYXGZRFGDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09947369
• PubChem SID: 164309739
• PubChem CID: 24707802

CALCULATED PROPERTIES

• Acid pKa: 13.549959
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9104139
• LogD (pH = 7.4): 1.9104136
• Log P: 1.9104139
• Molar Refractivity: 47.0319 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): 2.05

Product Information

• Purity: 95%