2-phenyl-2-(2-phenyl-1H-indol-3-yl)ethan-1-amine hydrochloride

• ChemBase ID: 231776
• Molecular Formular: C22H21ClN2
• Molecular Mass: 348.86854
• Monoisotopic Mass: 348.13932636
• SMILES: c1(c(c2c([nH]1)cccc2)C(c1ccccc1)CN)c1ccccc1.Cl
• Canonical SMILES: NCC(c1c([nH]c2c1cccc2)c1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C22H20N2.ClH/c23-15-19(16-9-3-1-4-10-16)21-18-13-7-8-14-20(18)24-22(21)17-11-5-2-6-12-17;/h1-14,19,24H,15,23H2;1H
• InChIKey: IGUKHNBKUNNETI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 102441-39-4
• MDL Number: MFCD08447138
• PubChem SID: 164287686
• PubChem CID: 16241922

CALCULATED PROPERTIES

• Acid pKa: 15.340976
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5534893
• LogD (pH = 7.4): 2.3922284
• Log P: 4.5524406
• Molar Refractivity: 99.9532 cm^3
• Polarizability: 41.52864 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.659

Product Information

• Purity: 95%
• Salt Data: HCl