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

• ChemBase ID: 48172
• Molecular Formular: C14H22Cl2N2
• Molecular Mass: 289.24388
• Monoisotopic Mass: 288.11600407
• SMILES: N1(Cc2c(CC1)cccc2)CC1CNCC1.Cl.Cl
• Canonical SMILES: C1NCC(C1)CN1CCc2c(C1)cccc2.Cl.Cl
• InChI: InChI=1S/C14H20N2.2ClH/c1-2-4-14-11-16(8-6-13(14)3-1)10-12-5-7-15-9-12;;/h1-4,12,15H,5-11H2;2*1H
• InChIKey: ZFMUGKJUYMSUNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561712
• PubChem SID: 162052935
• PubChem CID: 53408755

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.3035204
• LogD (pH = 7.4): -1.7289805
• Log P: 1.6558781
• Molar Refractivity: 68.1849 cm^3
• Polarizability: 26.621525 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