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

• ChemBase ID: 122116
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: c1(c[nH]c2c1cccc2)C(c1cc(c(cc1)OCC)OC)CN
• Canonical SMILES: CCOc1ccc(cc1OC)C(c1c[nH]c2c1cccc2)CN
• InChI: InChI=1S/C19H22N2O2/c1-3-23-18-9-8-13(10-19(18)22-2)15(11-20)16-12-21-17-7-5-4-6-14(16)17/h4-10,12,15,21H,3,11,20H2,1-2H3
• InChIKey: QUPDYGZDDZXIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06650786
• PubChem SID: 162216469
• PubChem CID: 4962765

CALCULATED PROPERTIES

• Acid pKa: 16.606176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.02481459
• LogD (pH = 7.4): 0.8320797
• Log P: 3.0266798
• Molar Refractivity: 92.6145 cm^3
• Polarizability: 37.18418 Å^3
• Polar Surface Area: 60.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 3.048

Product Information

• Purity: 95%