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

• ChemBase ID: 233845
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: c1(c[nH]c2c1cccc2)C(c1c(c(OC)ccc1)OC)CN.Cl
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1cccc(c1OC)OC.Cl
• InChI: InChI=1S/C18H20N2O2.ClH/c1-21-17-9-5-7-13(18(17)22-2)14(10-19)15-11-20-16-8-4-3-6-12(15)16;/h3-9,11,14,20H,10,19H2,1-2H3;1H
• InChIKey: PBAHQPMOTZRVCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95426-77-0
• MDL Number: MFCD07285752
• PubChem SID: 164289755
• PubChem CID: 16371908

CALCULATED PROPERTIES

• Acid pKa: 16.520708
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32444528
• LogD (pH = 7.4): 0.55964226
• Log P: 2.6698718
• Molar Refractivity: 87.8659 cm^3
• Polarizability: 35.339172 Å^3
• Polar Surface Area: 60.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.119

Product Information

• Purity: 95%
• Salt Data: HCl