3-bromo-N-(2,6-dimethylphenyl)propanamide

• ChemBase ID: 84148
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: N(c1c(cccc1C)C)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C11H14BrNO/c1-8-4-3-5-9(2)11(8)13-10(14)6-7-12/h3-5H,6-7H2,1-2H3,(H,13,14)
• InChIKey: GPYRMYQULGDTJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(2,6-dimethylphenyl)propanamide
• IUPAC Traditional name: 3-bromo-N-(2,6-dimethylphenyl)propanamide
• Synonyms: N1-(2,6-dimethylphenyl)-3-bromopropanamide

Database IDs

• MDL Number: MFCD00027930
• PubChem SID: 162071264
• PubChem CID: 2781531

CALCULATED PROPERTIES

• Acid pKa: 14.489336
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1976507
• LogD (pH = 7.4): 3.1976507
• Log P: 3.1976507
• Molar Refractivity: 63.4395 cm^3
• Polarizability: 23.252684 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true