N-[2-(azepan-1-yl)phenyl]-2-chloroacetamide

• ChemBase ID: 11628
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: N1(c2c(NC(=O)CCl)cccc2)CCCCCC1
• Canonical SMILES: ClCC(=O)Nc1ccccc1N1CCCCCC1
• InChI: InChI=1S/C14H19ClN2O/c15-11-14(18)16-12-7-3-4-8-13(12)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-11H2,(H,16,18)
• InChIKey: HAGDLBIXXCCOEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)phenyl]-2-chloroacetamide
• IUPAC Traditional name: N-[2-(azepan-1-yl)phenyl]-2-chloroacetamide
• Synonyms: N-(2-Azepan-1-yl-phenyl)-2-chloro-acetamide

Database IDs

• CAS Number: 436087-22-8
• MDL Number: MFCD03446301
• PubChem SID: 160974935
• PubChem CID: 795856

CALCULATED PROPERTIES

• Acid pKa: 13.207561
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0900962
• LogD (pH = 7.4): 3.1504514
• Log P: 3.1512787
• Molar Refractivity: 76.8458 cm^3
• Polarizability: 28.490034 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false