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

• ChemBase ID: 813548
• Molecular Formular: C12H15ClN2
• Molecular Mass: 222.7139
• Monoisotopic Mass: 222.09237617
• SMILES: NC(Cc1c[nH]c2c1cc(cc2)Cl)(C)C
• Canonical SMILES: Clc1ccc2c(c1)c(c[nH]2)CC(N)(C)C
• InChI: InChI=1S/C12H15ClN2/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: QRNZKEMEJDHWLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 833-05-6

CALCULATED PROPERTIES

• Acid pKa: 16.990902
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.23602062
• LogD (pH = 7.4): 0.19336519
• Log P: 2.787634
• Molar Refractivity: 64.2347 cm^3
• Polarizability: 26.23712 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%