2-bromo-N-propylbutanamide

• ChemBase ID: 35730
• Molecular Formular: C7H14BrNO
• Molecular Mass: 208.09616
• Monoisotopic Mass: 207.02587607
• SMILES: C(=O)(NCCC)C(Br)CC
• Canonical SMILES: CCCNC(=O)C(CC)Br
• InChI: InChI=1S/C7H14BrNO/c1-3-5-9-7(10)6(8)4-2/h6H,3-5H2,1-2H3,(H,9,10)
• InChIKey: PMPILFKTSYNCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-propylbutanamide
• IUPAC Traditional name: 2-bromo-N-propylbutanamide
• Synonyms: 2-Bromo-N-propylbutanamide

Database IDs

• MDL Number: MFCD12027370
• PubChem SID: 160999037
• PubChem CID: 25219785

CALCULATED PROPERTIES

• Acid pKa: 13.443179
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8868438
• LogD (pH = 7.4): 1.8868434
• Log P: 1.8868438
• Molar Refractivity: 45.3898 cm^3
• Polarizability: 17.615578 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false