3-tert-butyl-1H-indol-5-amine

• ChemBase ID: 289079
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: Nc1cc2c([nH]cc2C(C)(C)C)cc1
• Canonical SMILES: Nc1ccc2c(c1)c(c[nH]2)C(C)(C)C
• InChI: InChI=1S/C12H16N2/c1-12(2,3)10-7-14-11-5-4-8(13)6-9(10)11/h4-7,14H,13H2,1-3H3
• InChIKey: QOWLDRVCYQATFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1H-indol-5-amine
• IUPAC Traditional name: 3-tert-butyl-1H-indol-5-amine
• Synonyms: 3-tert-Butyl-1H-indol-5-amine

Database IDs

• CAS Number: 952664-68-5
• MDL Number: MFCD20668429
• PubChem SID: 180674610
• PubChem CID: 57356912

CALCULATED PROPERTIES

• Acid pKa: 17.944622
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.7799065
• LogD (pH = 7.4): 2.7880335
• Log P: 2.7881382
• Molar Refractivity: 60.5108 cm^3
• Polarizability: 24.045912 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%