6-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-amine

• ChemBase ID: 48336
• Molecular Formular: C14H15N3
• Molecular Mass: 225.289
• Monoisotopic Mass: 225.1265975
• SMILES: N1(c2ncc(N)cc2)Cc2c(CC1)cccc2
• Canonical SMILES: Nc1ccc(nc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C14H15N3/c15-13-5-6-14(16-9-13)17-8-7-11-3-1-2-4-12(11)10-17/h1-6,9H,7-8,10,15H2
• InChIKey: OTNDMNJNGWSWHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-amine
• IUPAC Traditional name: 6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-amine
• Synonyms: 6-[3,4-Dihydro-2(1H)-isoquinolinyl]-3-pyridinamine

Database IDs

• MDL Number: MFCD08700225
• PubChem SID: 162053099
• PubChem CID: 16784177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.271226
• LogD (pH = 7.4): 2.2935364
• Log P: 2.3935103
• Molar Refractivity: 71.2658 cm^3
• Polarizability: 26.029966 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false