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

• ChemBase ID: 35692
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: C(=O)(N(c1cc(ccc1)C)CC)C(Br)C
• Canonical SMILES: CCN(C(=O)C(Br)C)c1cccc(c1)C
• InChI: InChI=1S/C12H16BrNO/c1-4-14(12(15)10(3)13)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3
• InChIKey: GZVOTXLLNZDDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027345
• PubChem SID: 160998999
• PubChem CID: 533068

CALCULATED PROPERTIES

• Acid pKa: 19.615707
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.236855
• LogD (pH = 7.4): 3.236855
• Log P: 3.236855
• Molar Refractivity: 66.0573 cm^3
• Polarizability: 25.15144 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false