2-bromo-N-(4-butoxyphenyl)acetamide

• ChemBase ID: 32270
• Molecular Formular: C12H16BrNO2
• Molecular Mass: 286.16494
• Monoisotopic Mass: 285.03644076
• SMILES: C(=O)(Nc1ccc(cc1)OCCCC)CBr
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)CBr
• InChI: InChI=1S/C12H16BrNO2/c1-2-3-8-16-11-6-4-10(5-7-11)14-12(15)9-13/h4-7H,2-3,8-9H2,1H3,(H,14,15)
• InChIKey: DWTUYZPAEVMSBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-butoxyphenyl)acetamide
• IUPAC Traditional name: 2-bromo-N-(4-butoxyphenyl)acetamide
• Synonyms: 2-Bromo-N-(4-butoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD12026553
• PubChem SID: 160995577
• PubChem CID: 18929230

CALCULATED PROPERTIES

• Acid pKa: 14.180625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.100023
• LogD (pH = 7.4): 3.100023
• Log P: 3.100023
• Molar Refractivity: 68.9945 cm^3
• Polarizability: 25.95563 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false