5-bromo-2-(2,3-dihydro-1H-indol-1-yl)aniline

• ChemBase ID: 47917
• Molecular Formular: C14H13BrN2
• Molecular Mass: 289.17042
• Monoisotopic Mass: 288.02621043
• SMILES: N1(c2c(cc(cc2)Br)N)c2c(CC1)cccc2
• Canonical SMILES: Brc1ccc(c(c1)N)N1CCc2c1cccc2
• InChI: InChI=1S/C14H13BrN2/c15-11-5-6-14(12(16)9-11)17-8-7-10-3-1-2-4-13(10)17/h1-6,9H,7-8,16H2
• InChIKey: XFSIEHFDUNLXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(2,3-dihydro-1H-indol-1-yl)aniline
• IUPAC Traditional name: 5-bromo-2-(2,3-dihydroindol-1-yl)aniline
• Synonyms: 5-Bromo-2-(2,3-dihydro-1H-indol-1-yl)phenylamine

Database IDs

• MDL Number: MFCD09949421
• PubChem SID: 162052680
• PubChem CID: 13823320

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.615865
• LogD (pH = 7.4): 3.616554
• Log P: 3.6165628
• Molar Refractivity: 75.0737 cm^3
• Polarizability: 27.76846 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