2-bromo-N-(2,4-dimethylpentan-3-yl)-3,3-dimethylbutanamide

• ChemBase ID: 73370
• Molecular Formular: C13H26BrNO
• Molecular Mass: 292.25564
• Monoisotopic Mass: 291.11977646
• SMILES: N(C(C(C)C)C(C)C)C(=O)C(C(C)(C)C)Br
• Canonical SMILES: CC(C(C(C)C)NC(=O)C(C(C)(C)C)Br)C
• InChI: InChI=1S/C13H26BrNO/c1-8(2)10(9(3)4)15-12(16)11(14)13(5,6)7/h8-11H,1-7H3,(H,15,16)
• InChIKey: DKPYUPHASCKUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,4-dimethylpentan-3-yl)-3,3-dimethylbutanamide
• IUPAC Traditional name: 2-bromo-N-(2,4-dimethylpentan-3-yl)-3,3-dimethylbutanamide
• Synonyms: 2-Bromo-3,3-dimethyl-N-(2,5-dimethylpent-3-yl)butyramide

Database IDs

• MDL Number: MFCD00832099
• PubChem SID: 162038290
• PubChem CID: 2735558

CALCULATED PROPERTIES

• Acid pKa: 13.727732
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2988605
• LogD (pH = 7.4): 4.2988605
• Log P: 4.2988605
• Molar Refractivity: 72.1455 cm^3
• Polarizability: 28.522808 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-176°C

Safety Information

• Storage Warning: Irritant