2-bromo-N-(propan-2-yl)butanamide

• ChemBase ID: 35704
• Molecular Formular: C7H14BrNO
• Molecular Mass: 208.09616
• Monoisotopic Mass: 207.02587607
• SMILES: C(=O)(NC(C)C)C(Br)CC
• Canonical SMILES: CCC(C(=O)NC(C)C)Br
• InChI: InChI=1S/C7H14BrNO/c1-4-6(8)7(10)9-5(2)3/h5-6H,4H2,1-3H3,(H,9,10)
• InChIKey: XWTJTUDIWUHGOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(propan-2-yl)butanamide
• IUPAC Traditional name: 2-bromo-N-isopropylbutanamide
• Synonyms: 2-Bromo-N-isopropylbutanamide

Database IDs

• CAS Number: 41643-82-7
• MDL Number: MFCD12027349
• PubChem SID: 160999011
• PubChem CID: 25219764

CALCULATED PROPERTIES

• Acid pKa: 13.342929
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7808964
• LogD (pH = 7.4): 1.780896
• Log P: 1.7808964
• Molar Refractivity: 45.2846 cm^3
• Polarizability: 17.615578 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false