(1H-indol-4-ylmethyl)[2-(4-methoxyphenyl)ethyl]amine hydrochloride

• ChemBase ID: 33931
• Molecular Formular: C18H21ClN2O
• Molecular Mass: 316.82514
• Monoisotopic Mass: 316.13424098
• SMILES: c12c([nH]cc1)cccc2CNCCc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CCNCc1cccc2c1cc[nH]2.Cl
• InChI: InChI=1S/C18H20N2O.ClH/c1-21-16-7-5-14(6-8-16)9-11-19-13-15-3-2-4-18-17(15)10-12-20-18;/h2-8,10,12,19-20H,9,11,13H2,1H3;1H
• InChIKey: PDCWQLODEBMFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-indol-4-ylmethyl)[2-(4-methoxyphenyl)ethyl]amine hydrochloride
• IUPAC Traditional name: (1H-indol-4-ylmethyl)[2-(4-methoxyphenyl)ethyl]amine hydrochloride
• Synonyms: N-(1H-Indol-4-ylmethyl)-N-[2-(4-methoxyphenyl)-ethyl]amine compound with ethanedioic acid HCl

Database IDs

• MDL Number: MFCD12026963
• PubChem SID: 160997238
• PubChem CID: 46736933

CALCULATED PROPERTIES

• Acid pKa: 16.341278
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.26230857
• LogD (pH = 7.4): 0.8923527
• Log P: 3.4858196
• Molar Refractivity: 86.2233 cm^3
• Polarizability: 34.71299 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false