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

• ChemBase ID: 119556
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: c1(c[nH]c2c1cccc2)C(c1c(OC)cccc1)CN
• Canonical SMILES: COc1ccccc1C(c1c[nH]c2c1cccc2)CN
• InChI: InChI=1S/C17H18N2O/c1-20-17-9-5-3-7-13(17)14(10-18)15-11-19-16-8-4-2-6-12(15)16/h2-9,11,14,19H,10,18H2,1H3
• InChIKey: WNFPDZUJNUFUCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107661
• PubChem CID: 4914405

CALCULATED PROPERTIES

• Acid pKa: 16.529375
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.16842468
• LogD (pH = 7.4): 0.70011204
• Log P: 2.827543
• Molar Refractivity: 81.4027 cm^3
• Polarizability: 32.86652 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds