2-(piperidin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride

• ChemBase ID: 47945
• Molecular Formular: C15H24Cl2N2
• Molecular Mass: 303.27046
• Monoisotopic Mass: 302.13165414
• SMILES: N1(Cc2c(CC1)cccc2)CC1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)CN1CCc2c(C1)cccc2.Cl.Cl
• InChI: InChI=1S/C15H22N2.2ClH/c1-2-6-15-12-17(9-7-14(15)5-1)11-13-4-3-8-16-10-13;;/h1-2,5-6,13,16H,3-4,7-12H2;2*1H
• InChIKey: MOHZFBVIQHMNCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-3-ylmethyl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride
• IUPAC Traditional name: 2-(piperidin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline dihydrochloride
• Synonyms: 2-(3-Piperidinylmethyl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride

Database IDs

• MDL Number: MFCD13561505
• PubChem SID: 162052708
• PubChem CID: 53408753

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7837722
• LogD (pH = 7.4): -0.91650283
• Log P: 2.1004467
• Molar Refractivity: 72.7859 cm^3
• Polarizability: 28.46834 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false