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

• ChemBase ID: 48115
• Molecular Formular: C16H26Cl2N2
• Molecular Mass: 317.29704
• Monoisotopic Mass: 316.1473042
• SMILES: N1(Cc2c(CC1)cccc2)CCC1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)CCN1CCc2c(C1)cccc2.Cl.Cl
• InChI: InChI=1S/C16H24N2.2ClH/c1-2-6-16-13-18(11-8-15(16)5-1)10-7-14-4-3-9-17-12-14;;/h1-2,5-6,14,17H,3-4,7-13H2;2*1H
• InChIKey: MKDPQQVPKUQVQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561657
• PubChem SID: 162052878
• PubChem CID: 53408877

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.767447
• LogD (pH = 7.4): -1.691822
• Log P: 2.5034587
• Molar Refractivity: 77.4857 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