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

• ChemBase ID: 48581
• Molecular Formular: C15H17N3
• Molecular Mass: 239.31558
• Monoisotopic Mass: 239.14224756
• SMILES: N1(c2ncc(cc2)CN)Cc2c(CC1)cccc2
• Canonical SMILES: NCc1ccc(nc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H17N3/c16-9-12-5-6-15(17-10-12)18-8-7-13-3-1-2-4-14(13)11-18/h1-6,10H,7-9,11,16H2
• InChIKey: GCHRNHRZICICMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methanamine
• Synonyms: [6-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methanamine; {6-[3,4-Dihydro-2(1H)-isoquinolinyl]-3-pyridinyl}methanamine

Database IDs

• MDL Number: MFCD09739070
• PubChem SID: 162053344
• PubChem CID: 16792271

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.64711356
• LogD (pH = 7.4): 0.4856413
• Log P: 2.3482049
• Molar Refractivity: 75.0388 cm^3
• Polarizability: 28.269695 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.364

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%