1-(5-bromo-1H-indol-3-yl)-2-methylpropan-2-amine

• ChemBase ID: 813547
• Molecular Formular: C12H15BrN2
• Molecular Mass: 267.1649
• Monoisotopic Mass: 266.04186049
• SMILES: NC(Cc1c[nH]c2c1cc(cc2)Br)(C)C
• Canonical SMILES: Brc1ccc2c(c1)c(c[nH]2)CC(N)(C)C
• InChI: InChI=1S/C12H15BrN2/c1-12(2,14)6-8-7-15-11-4-3-9(13)5-10(8)11/h3-5,7,15H,6,14H2,1-2H3
• InChIKey: IMBZTQWJYSRGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-1H-indol-3-yl)-2-methylpropan-2-amine
• IUPAC Traditional name: 1-(5-bromo-1H-indol-3-yl)-2-methylpropan-2-amine
• Synonyms: 2-(5-BROMO-1H-INDOL-3-YL)-1,1-DIMETHYL-ETHYLAMINE

Database IDs

• CAS Number: 833-04-5

CALCULATED PROPERTIES

• Acid pKa: 17.018536
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.071339995
• LogD (pH = 7.4): 0.35726756
• Log P: 2.9523418
• Molar Refractivity: 67.0527 cm^3
• Polarizability: 26.996847 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%