2-bromo-N-methyl-N-(3-methylphenyl)propanamide

• ChemBase ID: 35688
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: C(=O)(N(c1cc(ccc1)C)C)C(Br)C
• Canonical SMILES: Cc1cccc(c1)N(C(=O)C(Br)C)C
• InChI: InChI=1S/C11H14BrNO/c1-8-5-4-6-10(7-8)13(3)11(14)9(2)12/h4-7,9H,1-3H3
• InChIKey: NGABQZXZEHHUCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-methyl-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-methyl-N-(3-methylphenyl)propanamide
• Synonyms: 2-Bromo-N-methyl-N-(3-methylphenyl)propanamide

Database IDs

• MDL Number: MFCD12027344
• PubChem SID: 160998995
• PubChem CID: 25219760

CALCULATED PROPERTIES

• Acid pKa: 19.63926
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8800468
• LogD (pH = 7.4): 2.8800468
• Log P: 2.8800468
• Molar Refractivity: 61.3087 cm^3
• Polarizability: 23.328918 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false