2-bromo-N-(2,4,6-trimethylphenyl)butanamide

• ChemBase ID: 35587
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: N(c1c(cc(cc1C)C)C)C(=O)C(Br)CC
• Canonical SMILES: CCC(C(=O)Nc1c(C)cc(cc1C)C)Br
• InChI: InChI=1S/C13H18BrNO/c1-5-11(14)13(16)15-12-9(3)6-8(2)7-10(12)4/h6-7,11H,5H2,1-4H3,(H,15,16)
• InChIKey: KDDUDDQUHKRRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,4,6-trimethylphenyl)butanamide
• IUPAC Traditional name: 2-bromo-N-(2,4,6-trimethylphenyl)butanamide
• Synonyms: 2-Bromo-N-mesitylbutanamide

Database IDs

• MDL Number: MFCD03030398
• PubChem SID: 160998894
• PubChem CID: 14813183

CALCULATED PROPERTIES

• Acid pKa: 14.181138
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5653462
• LogD (pH = 7.4): 4.565346
• Log P: 4.5653462
• Molar Refractivity: 72.7992 cm^3
• Polarizability: 26.832407 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