1-[2-(piperidin-4-yl)ethyl]-1,2,3,4-tetrahydroquinoline dihydrochloride

• ChemBase ID: 48145
• Molecular Formular: C16H26Cl2N2
• Molecular Mass: 317.29704
• Monoisotopic Mass: 316.1473042
• SMILES: N1(c2c(CCC1)cccc2)CCC1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)CCN1CCCc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C16H24N2.2ClH/c1-2-6-16-15(4-1)5-3-12-18(16)13-9-14-7-10-17-11-8-14;;/h1-2,4,6,14,17H,3,5,7-13H2;2*1H
• InChIKey: BFIGJAMRHADYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-4-yl)ethyl]-1,2,3,4-tetrahydroquinoline dihydrochloride
• IUPAC Traditional name: 1-[2-(piperidin-4-yl)ethyl]-3,4-dihydro-2H-quinoline dihydrochloride
• Synonyms: 1-[2-(4-Piperidinyl)ethyl]-1,2,3,4-tetrahydroquinoline dihydrochloride

Database IDs

• MDL Number: MFCD13561685
• PubChem SID: 162052908
• PubChem CID: 53408242

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.54892546
• LogD (pH = 7.4): 0.2546507
• Log P: 3.0367208
• Molar Refractivity: 78.0496 cm^3
• Polarizability: 29.916065 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false