2-bromo-N-[4-(2-cyclohexylethoxy)phenyl]acetamide

• ChemBase ID: 32315
• Molecular Formular: C16H22BrNO2
• Molecular Mass: 340.25538
• Monoisotopic Mass: 339.08339095
• SMILES: C(=O)(Nc1ccc(cc1)OCCC1CCCCC1)CBr
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1)OCCC1CCCCC1
• InChI: InChI=1S/C16H22BrNO2/c17-12-16(19)18-14-6-8-15(9-7-14)20-11-10-13-4-2-1-3-5-13/h6-9,13H,1-5,10-12H2,(H,18,19)
• InChIKey: KQRAOSQYKWUPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[4-(2-cyclohexylethoxy)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[4-(2-cyclohexylethoxy)phenyl]acetamide
• Synonyms: 2-Bromo-N-[4-(2-cyclohexylethoxy)phenyl]acetamide

Database IDs

• MDL Number: MFCD12026596
• PubChem SID: 160995622
• PubChem CID: 46736643

CALCULATED PROPERTIES

• Acid pKa: 14.180595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2570224
• LogD (pH = 7.4): 4.257022
• Log P: 4.2570224
• Molar Refractivity: 85.5439 cm^3
• Polarizability: 32.54162 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