2-bromo-N-(4-ethoxyphenyl)propanamide

• ChemBase ID: 35690
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: C(=O)(Nc1ccc(cc1)OCC)C(Br)C
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)C(Br)C
• InChI: InChI=1S/C11H14BrNO2/c1-3-15-10-6-4-9(5-7-10)13-11(14)8(2)12/h4-8H,3H2,1-2H3,(H,13,14)
• InChIKey: TYDDFVJJCATOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-ethoxyphenyl)propanamide
• IUPAC Traditional name: 2-bromo-N-(4-ethoxyphenyl)propanamide
• Synonyms: 2-Bromo-N-(4-ethoxyphenyl)propanamide

Database IDs

• MDL Number: MFCD09063109
• PubChem SID: 160998997
• PubChem CID: 16762841

CALCULATED PROPERTIES

• Acid pKa: 14.029345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7016962
• LogD (pH = 7.4): 2.7016962
• Log P: 2.7016962
• Molar Refractivity: 64.3634 cm^3
• Polarizability: 24.13951 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false