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

• ChemBase ID: 795958
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: C(C(C)(C)c1c[nH]c2c1cccc2)N
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)(C)C
• InChI: InChI=1S/C12H16N2/c1-12(2,8-13)10-7-14-11-6-4-3-5-9(10)11/h3-7,14H,8,13H2,1-2H3
• InChIKey: BRRFYKZLWPFRQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-2-methylpropan-1-amine
• IUPAC Traditional name: 2-(1H-indol-3-yl)-2-methylpropan-1-amine
• Synonyms: 2-(1H-indol-3-yl)-2-methylpropan-1-amine

Database IDs

• CAS Number: 15467-31-9

CALCULATED PROPERTIES

• Acid pKa: 16.919344
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.75315493
• LogD (pH = 7.4): 0.22641493
• Log P: 2.2294111
• Molar Refractivity: 59.2426 cm^3
• Polarizability: 24.464327 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%