[6-(1,2,3,4-tetrahydroquinolin-1-yl)pyridin-3-yl]methanamine

• ChemBase ID: 48583
• Molecular Formular: C15H17N3
• Molecular Mass: 239.31558
• Monoisotopic Mass: 239.14224756
• SMILES: N1(c2ncc(cc2)CN)c2c(CCC1)cccc2
• Canonical SMILES: NCc1ccc(nc1)N1CCCc2c1cccc2
• InChI: InChI=1S/C15H17N3/c16-10-12-7-8-15(17-11-12)18-9-3-5-13-4-1-2-6-14(13)18/h1-2,4,6-8,11H,3,5,9-10,16H2
• InChIKey: IBLRITIODJQEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(1,2,3,4-tetrahydroquinolin-1-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(3,4-dihydro-2H-quinolin-1-yl)pyridin-3-yl]methanamine
• Synonyms: {6-[3,4-Dihydro-1(2H)-quinolinyl]-3-pyridinyl}methanamine

Database IDs

• MDL Number: MFCD09741881
• PubChem SID: 162053346
• PubChem CID: 16795058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3362312
• LogD (pH = 7.4): 0.78967047
• Log P: 2.6238585
• Molar Refractivity: 73.9815 cm^3
• Polarizability: 28.2698 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false