N-(1H-indol-4-ylmethyl)-3,4,5-trimethoxyaniline

• ChemBase ID: 28437
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: c1(c(cc(cc1OC)NCc1c2c([nH]cc2)ccc1)OC)OC
• Canonical SMILES: COc1cc(NCc2cccc3c2cc[nH]3)cc(c1OC)OC
• InChI: InChI=1S/C18H20N2O3/c1-21-16-9-13(10-17(22-2)18(16)23-3)20-11-12-5-4-6-15-14(12)7-8-19-15/h4-10,19-20H,11H2,1-3H3
• InChIKey: KJERBRJXINBPRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-ylmethyl)-3,4,5-trimethoxyaniline
• IUPAC Traditional name: N-(1H-indol-4-ylmethyl)-3,4,5-trimethoxyaniline
• Synonyms: N-(1H-Indol-4-ylmethyl)-N-(3,4,5-trimethoxyphenyl) amine

Database IDs

• MDL Number: MFCD09455144
• PubChem SID: 160991744
• PubChem CID: 17221058

CALCULATED PROPERTIES

• Acid pKa: 16.340567
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7774801
• LogD (pH = 7.4): 2.7960038
• Log P: 2.7962453
• Molar Refractivity: 91.3405 cm^3
• Polarizability: 35.66801 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false