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

• ChemBase ID: 61545
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: c1(c[nH]c2c1cccc2)CC(N)(C)C
• Canonical SMILES: CC(Cc1c[nH]c2c1cccc2)(N)C
• InChI: InChI=1S/C12H16N2/c1-12(2,13)7-9-8-14-11-6-4-3-5-10(9)11/h3-6,8,14H,7,13H2,1-2H3
• InChIKey: WREHPEFXXFJIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 304-53-0
• MDL Number: MFCD01719186
• PubChem SID: 162027286
• PubChem CID: 9353

CALCULATED PROPERTIES

• Acid pKa: 17.10544
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.84015954
• LogD (pH = 7.4): -0.41346493
• Log P: 2.1835892
• Molar Refractivity: 59.4299 cm^3
• Polarizability: 24.465292 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%