[2-(5-methoxy-1H-indol-3-yl)ethyl][(4-methoxyphenyl)methyl]amine

• ChemBase ID: 34026
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C19H22N2O2/c1-22-16-5-3-14(4-6-16)12-20-10-9-15-13-21-19-8-7-17(23-2)11-18(15)19/h3-8,11,13,20-21H,9-10,12H2,1-2H3
• InChIKey: XOPDXWXKMSAABA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(5-methoxy-1H-indol-3-yl)ethyl][(4-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [2-(5-methoxy-1H-indol-3-yl)ethyl][(4-methoxyphenyl)methyl]amine
• Synonyms: N-(4-Methoxybenzyl)-N-[2-(5-methoxy-1H-indol-3-yl) ethyl]amine

Database IDs

• MDL Number: MFCD01475061
• PubChem SID: 160997333
• PubChem CID: 2989597

CALCULATED PROPERTIES

• Acid pKa: 17.443869
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.11105924
• LogD (pH = 7.4): 0.8405628
• Log P: 3.3281484
• Molar Refractivity: 92.6865 cm^3
• Polarizability: 37.18232 Å^3
• Polar Surface Area: 46.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false