2-bromo-N-(butan-2-yl)-3-methylbutanamide

• ChemBase ID: 254240
• Molecular Formular: C9H18BrNO
• Molecular Mass: 236.14932
• Monoisotopic Mass: 235.0571762
• SMILES: C(=O)(NC(CC)C)C(Br)C(C)C
• Canonical SMILES: CCC(NC(=O)C(C(C)C)Br)C
• InChI: InChI=1S/C9H18BrNO/c1-5-7(4)11-9(12)8(10)6(2)3/h6-8H,5H2,1-4H3,(H,11,12)
• InChIKey: FOIQOQJYXJRHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(butan-2-yl)-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-3-methyl-N-(sec-butyl)butanamide
• Synonyms: 2-bromo-N-(butan-2-yl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD01070260
• PubChem SID: 164310150
• PubChem CID: 24692066

CALCULATED PROPERTIES

• Acid pKa: 13.513017
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6683917
• LogD (pH = 7.4): 2.6683915
• Log P: 2.6683917
• Molar Refractivity: 54.2802 cm^3
• Polarizability: 21.236036 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.499

Product Information

• Purity: 95%