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

• ChemBase ID: 49115
• Molecular Formular: C16H18N2
• Molecular Mass: 238.32752
• Monoisotopic Mass: 238.14699859
• SMILES: N1(c2c(CN)cccc2)Cc2c(CC1)cccc2
• Canonical SMILES: NCc1ccccc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C16H18N2/c17-11-14-6-3-4-8-16(14)18-10-9-13-5-1-2-7-15(13)12-18/h1-8H,9-12,17H2
• InChIKey: WBSKZNLYVGHPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08699756
• PubChem SID: 162053878
• PubChem CID: 19627372

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.048533153
• LogD (pH = 7.4): 1.3094099
• Log P: 2.9714198
• Molar Refractivity: 76.8822 cm^3
• Polarizability: 29.206915 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false