2-tert-butyl-N-(piperidin-4-yl)-1H-indol-5-amine

• ChemBase ID: 12348
• Molecular Formular: C17H25N3
• Molecular Mass: 271.4005
• Monoisotopic Mass: 271.20484782
• SMILES: [nH]1c(cc2cc(ccc12)NC1CCNCC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]c2c(c1)cc(cc2)NC1CCNCC1)(C)C
• InChI: InChI=1S/C17H25N3/c1-17(2,3)16-11-12-10-14(4-5-15(12)20-16)19-13-6-8-18-9-7-13/h4-5,10-11,13,18-20H,6-9H2,1-3H3
• InChIKey: QMXLOQJSSNSBNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-N-(piperidin-4-yl)-1H-indol-5-amine
• IUPAC Traditional name: 2-tert-butyl-N-(piperidin-4-yl)-1H-indol-5-amine
• Synonyms: 2-tert-Butyl-N-piperidin-4-yl-1H-indole-5-amine; 2-tert-Butyl-N-piperidin-4-yl-1H-indol-5-amine

Database IDs

• CAS Number: 397842-07-8
• MDL Number: MFCD01319470
• PubChem SID: 160975655
• PubChem CID: 2761134

CALCULATED PROPERTIES

• Acid pKa: 17.143929
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.5655798
• LogD (pH = 7.4): 0.1580799
• Log P: 2.6536014
• Molar Refractivity: 86.0381 cm^3
• Polarizability: 34.045723 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-215°C(dec); 212-215(dec.)°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false