2-bromo-N-[3-(2-ethoxyethoxy)phenyl]acetamide

• ChemBase ID: 32313
• Molecular Formular: C12H16BrNO3
• Molecular Mass: 302.16434
• Monoisotopic Mass: 301.03135538
• SMILES: C(=O)(Nc1cc(OCCOCC)ccc1)CBr
• Canonical SMILES: CCOCCOc1cccc(c1)NC(=O)CBr
• InChI: InChI=1S/C12H16BrNO3/c1-2-16-6-7-17-11-5-3-4-10(8-11)14-12(15)9-13/h3-5,8H,2,6-7,9H2,1H3,(H,14,15)
• InChIKey: QKTUZEIFLGAMSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[3-(2-ethoxyethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[3-(2-ethoxyethoxy)phenyl]acetamide
• Synonyms: 2-Bromo-N-[3-(2-ethoxyethoxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD12026594
• PubChem SID: 160995620
• PubChem CID: 46736642

CALCULATED PROPERTIES

• Acid pKa: 13.294207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0859563
• LogD (pH = 7.4): 2.0859559
• Log P: 2.0859563
• Molar Refractivity: 70.913 cm^3
• Polarizability: 26.713741 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false