2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 120837
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: c1(c([nH]c2c1cccc2)C)C(c1ccc(cc1)OC)CN
• Canonical SMILES: NCC(c1c(C)[nH]c2c1cccc2)c1ccc(cc1)OC
• InChI: InChI=1S/C18H20N2O/c1-12-18(15-5-3-4-6-17(15)20-12)16(11-19)13-7-9-14(21-2)10-8-13/h3-10,16,20H,11,19H2,1-2H3
• InChIKey: WZKWOYOXPOFXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethanamine
• Synonyms: 2-(4-methoxyphenyl)-2-(2-methyl-1H-indol-3-yl)ethanamine

Database IDs

• PubChem SID: 162215190
• PubChem CID: 49756329

CALCULATED PROPERTIES

• Acid pKa: 16.76059
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.023019405
• LogD (pH = 7.4): 0.8044923
• Log P: 3.0271044
• Molar Refractivity: 86.5524 cm^3
• Polarizability: 34.62794 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true