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

• ChemBase ID: 48231
• Molecular Formular: C14H22Cl2N2
• Molecular Mass: 289.24388
• Monoisotopic Mass: 288.11600407
• SMILES: N1(c2c(CCC1)cccc2)CC1NCCC1.Cl.Cl
• Canonical SMILES: C1CNC(C1)CN1CCCc2c1cccc2.Cl.Cl
• InChI: InChI=1S/C14H20N2.2ClH/c1-2-8-14-12(5-1)6-4-10-16(14)11-13-7-3-9-15-13;;/h1-2,5,8,13,15H,3-4,6-7,9-11H2;2*1H
• InChIKey: XQPBYLVHLBIJFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561771
• PubChem SID: 162052994
• PubChem CID: 53407951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5699036
• LogD (pH = 7.4): -0.2638069
• Log P: 2.666908
• Molar Refractivity: 68.3328 cm^3
• Polarizability: 26.223076 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