2-bromo-N,N-diethylbutanamide

• ChemBase ID: 35550
• Molecular Formular: C8H16BrNO
• Molecular Mass: 222.12274
• Monoisotopic Mass: 221.04152614
• SMILES: C(=O)(N(CC)CC)C(Br)CC
• Canonical SMILES: CCC(C(=O)N(CC)CC)Br
• InChI: InChI=1S/C8H16BrNO/c1-4-7(9)8(11)10(5-2)6-3/h7H,4-6H2,1-3H3
• InChIKey: HCCISENHKZNNDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-diethylbutanamide
• IUPAC Traditional name: 2-bromo-N,N-diethylbutanamide
• Synonyms: 2-Bromo-N,N-diethylbutanamide

Database IDs

• MDL Number: MFCD03001133
• PubChem SID: 160998857
• PubChem CID: 11096175

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9448054
• LogD (pH = 7.4): 1.9448054
• Log P: 1.9448054
• Molar Refractivity: 50.5111 cm^3
• Polarizability: 19.423153 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false