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

• ChemBase ID: 11109
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N2O/c1-21-16-6-4-5-14(11-16)12-19-10-9-15-13-20-18-8-3-2-7-17(15)18/h2-8,11,13,19-20H,9-10,12H2,1H3
• InChIKey: BNHZZSKSDXENCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl][(3-methoxyphenyl)methyl]amine
• IUPAC Traditional name: [2-(1H-indol-3-yl)ethyl][(3-methoxyphenyl)methyl]amine
• Synonyms: [2-(1H-Indol-3-yl)-ethyl]-(3-methoxy-benzyl)-amine; 2-(1H-indol-3-yl)-N-(3-methoxybenzyl)ethanamine

Database IDs

• CAS Number: 355816-90-9
• MDL Number: MFCD01468856
• PubChem SID: 160974416
• PubChem CID: 1988040

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2742491
• LogD (pH = 7.4): 1.0731423
• Log P: 3.4858196
• Molar Refractivity: 86.2233 cm^3
• Polarizability: 34.712547 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