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

• ChemBase ID: 47918
• Molecular Formular: C15H15BrN2
• Molecular Mass: 303.197
• Monoisotopic Mass: 302.04186049
• SMILES: N1(c2c(cc(cc2)Br)N)c2c(CCC1)cccc2
• Canonical SMILES: Brc1ccc(c(c1)N)N1CCCc2c1cccc2
• InChI: InChI=1S/C15H15BrN2/c16-12-7-8-15(13(17)10-12)18-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,3,5,9,17H2
• InChIKey: YYCNDHDLJLISFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(1,2,3,4-tetrahydroquinolin-1-yl)aniline
• IUPAC Traditional name: 5-bromo-2-(3,4-dihydro-2H-quinolin-1-yl)aniline
• Synonyms: 5-Bromo-2-[3,4-dihydro-1(2H)-quinolinyl]aniline

Database IDs

• MDL Number: MFCD11127761
• PubChem SID: 162052681
• PubChem CID: 13812931

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.06038
• LogD (pH = 7.4): 4.061122
• Log P: 4.0611315
• Molar Refractivity: 79.6747 cm^3
• Polarizability: 29.601337 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