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

• ChemBase ID: 12227
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: [nH]1c(cc2cc(ccc12)N)C(C)(C)C
• Canonical SMILES: Nc1ccc2c(c1)cc([nH]2)C(C)(C)C
• InChI: InChI=1S/C12H16N2/c1-12(2,3)11-7-8-6-9(13)4-5-10(8)14-11/h4-7,14H,13H2,1-3H3
• InChIKey: PKUZLTGNTQQVTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-1H-indol-5-amine
• IUPAC Traditional name: 2-tert-butyl-1H-indol-5-amine
• Synonyms: 2-(tert-Butyl)-1H-indol-5-amine; 5-Amino-2-(tert-butyl)-1H-indole; 2-tert-Butyl-1H-indol-5-amine

Database IDs

• CAS Number: 194242-23-4; 682357-49-9
• MDL Number: MFCD04037904
• PubChem SID: 160975534
• PubChem CID: 2760966

CALCULATED PROPERTIES

• Acid pKa: 17.178333
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.699455
• LogD (pH = 7.4): 2.7080288
• Log P: 2.7081392
• Molar Refractivity: 60.3883 cm^3
• Polarizability: 24.044584 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154°C(dec); 151-154(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false