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

• ChemBase ID: 47916
• Molecular Formular: C15H15BrN2
• Molecular Mass: 303.197
• Monoisotopic Mass: 302.04186049
• SMILES: N1(c2c(cc(cc2)Br)N)Cc2c(CC1)cccc2
• Canonical SMILES: Brc1ccc(c(c1)N)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C15H15BrN2/c16-13-5-6-15(14(17)9-13)18-8-7-11-3-1-2-4-12(11)10-18/h1-6,9H,7-8,10,17H2
• InChIKey: CKXADHMXUGFFCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)aniline
• IUPAC Traditional name: 5-bromo-2-(3,4-dihydro-1H-isoquinolin-2-yl)aniline
• Synonyms: 5-Bromo-2-[3,4-dihydro-2(1H)-isoquinolinyl]aniline

Database IDs

• MDL Number: MFCD09946891
• PubChem SID: 162052679
• PubChem CID: 24707365

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.781869
• LogD (pH = 7.4): 3.7854323
• Log P: 3.7854779
• Molar Refractivity: 80.732 cm^3
• Polarizability: 29.601124 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