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

• ChemBase ID: 48143
• Molecular Formular: C16H26Cl2N2
• Molecular Mass: 317.29704
• Monoisotopic Mass: 316.1473042
• SMILES: N1(Cc2c(CC1)cccc2)CCC1CCNCC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)CCN1CCc2c(C1)cccc2.Cl.Cl
• InChI: InChI=1S/C16H24N2.2ClH/c1-2-4-16-13-18(12-8-15(16)3-1)11-7-14-5-9-17-10-6-14;;/h1-4,14,17H,5-13H2;2*1H
• InChIKey: HWHUKMVJZWHNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561683
• PubChem SID: 162052906
• PubChem CID: 53408890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.8488123
• LogD (pH = 7.4): -1.6947274
• Log P: 2.425505
• Molar Refractivity: 77.5627 cm^3
• Polarizability: 30.31518 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