2-bromo-N-(2-ethyl-6-methylphenyl)butanamide

• ChemBase ID: 35590
• Molecular Formular: C13H18BrNO
• Molecular Mass: 284.19212
• Monoisotopic Mass: 283.0571762
• SMILES: N(C(=O)C(Br)CC)c1c(cccc1CC)C
• Canonical SMILES: CCC(C(=O)Nc1c(C)cccc1CC)Br
• InChI: InChI=1S/C13H18BrNO/c1-4-10-8-6-7-9(3)12(10)15-13(16)11(14)5-2/h6-8,11H,4-5H2,1-3H3,(H,15,16)
• InChIKey: FQEYEYMDNNCHGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-ethyl-6-methylphenyl)butanamide
• IUPAC Traditional name: 2-bromo-N-(2-ethyl-6-methylphenyl)butanamide
• Synonyms: 2-Bromo-N-(2-ethyl-6-methylphenyl)butanamide

Database IDs

• MDL Number: MFCD03030403
• PubChem SID: 160998897
• PubChem CID: 12546823

CALCULATED PROPERTIES

• Acid pKa: 13.746119
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4964933
• LogD (pH = 7.4): 4.4964933
• Log P: 4.4964933
• Molar Refractivity: 72.359 cm^3
• Polarizability: 26.904997 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