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

• ChemBase ID: 122106
• Molecular Formular: C18H20N2
• Molecular Mass: 264.3648
• Monoisotopic Mass: 264.16264865
• SMILES: c1(c[nH]c2c1cccc2)C(c1ccc(cc1)CC)CN
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1ccc(cc1)CC
• InChI: InChI=1S/C18H20N2/c1-2-13-7-9-14(10-8-13)16(11-19)17-12-20-18-6-4-3-5-15(17)18/h3-10,12,16,20H,2,11,19H2,1H3
• InChIKey: DFIRNEWUMYFSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216459
• PubChem CID: 16394796

CALCULATED PROPERTIES

• Acid pKa: 16.611803
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.9403786
• LogD (pH = 7.4): 1.7366885
• Log P: 3.9432044
• Molar Refractivity: 84.5817 cm^3
• Polarizability: 34.026627 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true