2-bromo-N-cyclopentyl-3-methylbutanamide

• ChemBase ID: 254252
• Molecular Formular: C10H18BrNO
• Molecular Mass: 248.16002
• Monoisotopic Mass: 247.0571762
• SMILES: C(=O)(NC1CCCC1)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)NC1CCCC1)C(C)C
• InChI: InChI=1S/C10H18BrNO/c1-7(2)9(11)10(13)12-8-5-3-4-6-8/h7-9H,3-6H2,1-2H3,(H,12,13)
• InChIKey: WJGPMEBCUHKVLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-cyclopentyl-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-cyclopentyl-3-methylbutanamide
• Synonyms: 2-bromo-N-cyclopentyl-3-methylbutanamide

Database IDs

• MDL Number: MFCD01070281
• PubChem SID: 164310162
• PubChem CID: 24691712

CALCULATED PROPERTIES

• Acid pKa: 13.407168
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.727188
• LogD (pH = 7.4): 2.7271879
• Log P: 2.727188
• Molar Refractivity: 57.002 cm^3
• Polarizability: 22.351187 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 2.604

Product Information

• Purity: 95%