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

• ChemBase ID: 47600
• Molecular Formular: C15H16N2
• Molecular Mass: 224.30094
• Monoisotopic Mass: 224.13134852
• SMILES: N1(c2c(N)cccc2)Cc2c(CC1)cccc2
• Canonical SMILES: Nc1ccccc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H16N2/c16-14-7-3-4-8-15(14)17-10-9-12-5-1-2-6-13(12)11-17/h1-8H,9-11,16H2
• InChIKey: SRFSVLGXQUCGKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07365122
• PubChem SID: 162052363
• PubChem CID: 16769434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.997526
• LogD (pH = 7.4): 3.0164783
• Log P: 3.0167253
• Molar Refractivity: 73.1092 cm^3
• Polarizability: 26.960518 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.133

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%