1-(pyridin-4-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 89182
• Molecular Formular: C14H14N2
• Molecular Mass: 210.27436
• Monoisotopic Mass: 210.11569846
• SMILES: n1ccc(cc1)C1NCCc2ccccc12
• Canonical SMILES: n1ccc(cc1)C1NCCc2c1cccc2
• InChI: InChI=1S/C14H14N2/c1-2-4-13-11(3-1)7-10-16-14(13)12-5-8-15-9-6-12/h1-6,8-9,14,16H,7,10H2
• InChIKey: JFKYAEYYDOTEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 1-(pyridin-4-yl)-1,2,3,4-tetrahydroisoquinoline
• Synonyms: 1-(4-Pyridyl)-1,2,3,4-tetrahydroisoquinoline

Database IDs

• MDL Number: MFCD02323229
• PubChem SID: 162076065
• PubChem CID: 2791632

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6108961
• LogD (pH = 7.4): 1.0850815
• Log P: 2.1380508
• Molar Refractivity: 64.7415 cm^3
• Polarizability: 25.304482 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true