2-bromo-N-(2-ethylphenyl)propanamide

• ChemBase ID: 35718
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: C(=O)(Nc1c(CC)cccc1)C(Br)C
• Canonical SMILES: CCc1ccccc1NC(=O)C(Br)C
• InChI: InChI=1S/C11H14BrNO/c1-3-9-6-4-5-7-10(9)13-11(14)8(2)12/h4-8H,3H2,1-2H3,(H,13,14)
• InChIKey: LWJAXGNJDOGSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-ethylphenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(2-ethylphenyl)propanamide
• Synonyms: 2-Bromo-N-(2-ethylphenyl)propanamide

Database IDs

• MDL Number: MFCD12027360
• PubChem SID: 160999025
• PubChem CID: 25219775

CALCULATED PROPERTIES

• Acid pKa: 13.617806
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4605496
• LogD (pH = 7.4): 3.4605494
• Log P: 3.4605496
• Molar Refractivity: 62.7938 cm^3
• Polarizability: 23.329382 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