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

• ChemBase ID: 32274
• Molecular Formular: C15H22BrNO2
• Molecular Mass: 328.24468
• Monoisotopic Mass: 327.08339095
• SMILES: C(=O)(Nc1ccc(cc1)OCCCCCCC)CBr
• Canonical SMILES: CCCCCCCOc1ccc(cc1)NC(=O)CBr
• InChI: InChI=1S/C15H22BrNO2/c1-2-3-4-5-6-11-19-14-9-7-13(8-10-14)17-15(18)12-16/h7-10H,2-6,11-12H2,1H3,(H,17,18)
• InChIKey: ZVTUJPADNAQVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12026556
• PubChem SID: 160995581
• PubChem CID: 46736609

CALCULATED PROPERTIES

• Acid pKa: 14.180625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.433729
• LogD (pH = 7.4): 4.4337287
• Log P: 4.433729
• Molar Refractivity: 82.7975 cm^3
• Polarizability: 31.42534 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false