2-bromo-N-(2,6-dimethylphenyl)butanamide

• ChemBase ID: 35591
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: N(C(=O)C(Br)CC)c1c(cccc1C)C
• Canonical SMILES: CCC(C(=O)Nc1c(C)cccc1C)Br
• InChI: InChI=1S/C12H16BrNO/c1-4-10(13)12(15)14-11-8(2)6-5-7-9(11)3/h5-7,10H,4H2,1-3H3,(H,14,15)
• InChIKey: JGDSSRKVVDAVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00297400
• PubChem SID: 160998898
• PubChem CID: 13010804

CALCULATED PROPERTIES

• Acid pKa: 13.809211
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0519247
• LogD (pH = 7.4): 4.0519247
• Log P: 4.0519247
• Molar Refractivity: 67.758 cm^3
• Polarizability: 25.080908 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