N-[2-(1,2,3,4-tetrahydroquinolin-8-yloxy)ethyl]acetamide

• ChemBase ID: 56009
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: c12NCCCc2cccc1OCCNC(=O)C
• Canonical SMILES: CC(=O)NCCOc1cccc2c1NCCC2
• InChI: InChI=1S/C13H18N2O2/c1-10(16)14-8-9-17-12-6-2-4-11-5-3-7-15-13(11)12/h2,4,6,15H,3,5,7-9H2,1H3,(H,14,16)
• InChIKey: CDHNNTHVPAUHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,2,3,4-tetrahydroquinolin-8-yloxy)ethyl]acetamide
• IUPAC Traditional name: N-[2-(1,2,3,4-tetrahydroquinolin-8-yloxy)ethyl]acetamide
• Synonyms: N-[2-(1,2,3,4-Tetrahydroquinolin-8-yloxy)ethyl]-acetamide

Database IDs

• MDL Number: MFCD09763880
• PubChem SID: 162060772
• PubChem CID: 17234042

CALCULATED PROPERTIES

• Acid pKa: 15.823419
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58463794
• LogD (pH = 7.4): 0.7912797
• Log P: 0.79467267
• Molar Refractivity: 68.0192 cm^3
• Polarizability: 25.439756 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false