4-(1,2,3,4-tetrahydroisoquinolin-2-yl)aniline

• ChemBase ID: 47777
• Molecular Formular: C15H16N2
• Molecular Mass: 224.30094
• Monoisotopic Mass: 224.13134852
• SMILES: N1(Cc2c(CC1)cccc2)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H16N2/c16-14-5-7-15(8-6-14)17-10-9-12-3-1-2-4-13(12)11-17/h1-8H,9-11,16H2
• InChIKey: JRZKTIUJSLMEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08699239
• PubChem SID: 162052540
• PubChem CID: 16787112

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4399247
• LogD (pH = 7.4): 3.0016513
• Log P: 3.0167253
• Molar Refractivity: 73.1092 cm^3
• Polarizability: 26.958822 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false