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

• ChemBase ID: 32269
• Molecular Formular: C14H20BrNO2
• Molecular Mass: 314.2181
• Monoisotopic Mass: 313.06774089
• SMILES: C(=O)(Nc1ccc(cc1)OCCCCCC)CBr
• Canonical SMILES: CCCCCCOc1ccc(cc1)NC(=O)CBr
• InChI: InChI=1S/C14H20BrNO2/c1-2-3-4-5-10-18-13-8-6-12(7-9-13)16-14(17)11-15/h6-9H,2-5,10-11H2,1H3,(H,16,17)
• InChIKey: KCBDDEIPZCPDAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026552
• PubChem SID: 160995576
• PubChem CID: 46736606

CALCULATED PROPERTIES

• Acid pKa: 14.180625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9891603
• LogD (pH = 7.4): 3.9891603
• Log P: 3.9891603
• Molar Refractivity: 78.1965 cm^3
• Polarizability: 29.599752 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false