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

• ChemBase ID: 89242
• Molecular Formular: C15H16N2
• Molecular Mass: 224.30094
• Monoisotopic Mass: 224.13134852
• SMILES: N1C(c2ccccc2CC1)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)CC1NCCc2c1cccc2
• InChI: InChI=1S/C15H16N2/c1-2-4-14-13(3-1)7-10-17-15(14)11-12-5-8-16-9-6-12/h1-6,8-9,15,17H,7,10-11H2
• InChIKey: XZXRLJQGLNCIJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03541054
• PubChem SID: 162076124
• PubChem CID: 2792793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9183853
• LogD (pH = 7.4): 0.4373734
• Log P: 2.426712
• Molar Refractivity: 69.4965 cm^3
• Polarizability: 27.074255 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true