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

• ChemBase ID: 12634
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: c1cc2c(cc1)c(c[nH]2)C(CN)c1ccc(cc1)OC
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1ccc(cc1)OC
• InChI: InChI=1S/C17H18N2O/c1-20-13-8-6-12(7-9-13)15(10-18)16-11-19-17-5-3-2-4-14(16)17/h2-9,11,15,19H,10,18H2,1H3
• InChIKey: IUZLJHFEVNYLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: 2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethanamine
• Synonyms: 2-(1H-Indol-3-yl)-2-(4-methoxy-phenyl)-ethylamine; 2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethanamine

Database IDs

• CAS Number: 203394-30-3
• MDL Number: MFCD02731132
• PubChem SID: 160975941
• PubChem CID: 3124849

CALCULATED PROPERTIES

• Acid pKa: 16.615173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.17580599
• LogD (pH = 7.4): 0.6144058
• Log P: 2.827543
• Molar Refractivity: 81.4027 cm^3
• Polarizability: 32.86501 Å^3
• Polar Surface Area: 51.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 2.78

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds