2-bromo-N-butyl-N-methylbutanamide

• ChemBase ID: 35581
• Molecular Formular: C9H18BrNO
• Molecular Mass: 236.14932
• Monoisotopic Mass: 235.0571762
• SMILES: C(=O)(N(CCCC)C)C(Br)CC
• Canonical SMILES: CCCCN(C(=O)C(CC)Br)C
• InChI: InChI=1S/C9H18BrNO/c1-4-6-7-11(3)9(12)8(10)5-2/h8H,4-7H2,1-3H3
• InChIKey: FAIJOPYLMDURBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-butyl-N-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-butyl-N-methylbutanamide
• Synonyms: 2-Bromo-N-butyl-N-methylbutanamide

Database IDs

• MDL Number: MFCD03030382
• PubChem SID: 160998888
• PubChem CID: 25219721

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5550885
• LogD (pH = 7.4): 2.5550885
• Log P: 2.5550885
• Molar Refractivity: 54.8875 cm^3
• Polarizability: 21.235903 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false