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

• ChemBase ID: 48117
• Molecular Formular: C16H26Cl2N2
• Molecular Mass: 317.29704
• Monoisotopic Mass: 316.1473042
• SMILES: N1(c2c(CCC1)cccc2)CCC1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)CCN1CCCc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C16H24N2.2ClH/c1-2-8-16-15(6-1)7-4-11-18(16)12-9-14-5-3-10-17-13-14;;/h1-2,6,8,14,17H,3-5,7,9-13H2;2*1H
• InChIKey: BXXAPEWZYCNHNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561659
• PubChem SID: 162052880
• PubChem CID: 53408237

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.467079
• LogD (pH = 7.4): 0.24884792
• Log P: 3.1146746
• Molar Refractivity: 77.9726 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