4-butyl-N-(1H-indol-3-ylmethyl)aniline

• ChemBase ID: 119862
• Molecular Formular: C19H22N2
• Molecular Mass: 278.39138
• Monoisotopic Mass: 278.17829871
• SMILES: c1(c[nH]c2c1cccc2)CNc1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)NCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N2/c1-2-3-6-15-9-11-17(12-10-15)20-13-16-14-21-19-8-5-4-7-18(16)19/h4-5,7-12,14,20-21H,2-3,6,13H2,1H3
• InChIKey: AKADBJNJVBCWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-N-(1H-indol-3-ylmethyl)aniline
• IUPAC Traditional name: 4-butyl-N-(1H-indol-3-ylmethyl)aniline
• Synonyms: N-((1H-indol-3-yl)methyl)-4-butylaniline

Database IDs

• PubChem SID: 162107949
• PubChem CID: 28284183

CALCULATED PROPERTIES

• Acid pKa: 15.971643
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 5.0942826
• LogD (pH = 7.4): 5.116101
• Log P: 5.1163864
• Molar Refractivity: 90.7951 cm^3
• Polarizability: 35.542587 Å^3
• Polar Surface Area: 27.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false