2-methyl-1-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 89243
• Molecular Formular: C15H22N2
• Molecular Mass: 230.34858
• Monoisotopic Mass: 230.17829871
• SMILES: N1CCC(C2N(CCc3ccccc23)C)CC1
• Canonical SMILES: CN1CCc2c(C1C1CCNCC1)cccc2
• InChI: InChI=1S/C15H22N2/c1-17-11-8-12-4-2-3-5-14(12)15(17)13-6-9-16-10-7-13/h2-5,13,15-16H,6-11H2,1H3
• InChIKey: PZHSWXZQRBFJRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-methyl-1-(piperidin-4-yl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 4-(2-Methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)piperidine; 2-Methyl-1-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD02323230
• PubChem SID: 162076125
• PubChem CID: 662997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.2014112
• LogD (pH = 7.4): -2.067001
• Log P: 2.118657
• Molar Refractivity: 72.5549 cm^3
• Polarizability: 28.467825 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant