(2H3)methyl(2-{3-[1-(pyridin-2-yl)ethyl]-1H-inden-2-yl}ethyl)amine hydrobromide

• ChemBase ID: 165769
• Molecular Formular: C19H23BrN2
• Molecular Mass: 359.30332
• Monoisotopic Mass: 358.10446075
• SMILES: Br.c1ccc2c(c1)CC(=C2C(c1ccccn1)C)CCNC
• Canonical SMILES: CNCCC1=C(C(c2ccccn2)C)c2c(C1)cccc2.Br
• InChI: InChI=1S/C19H22N2.BrH/c1-14(18-9-5-6-11-21-18)19-16(10-12-20-2)13-15-7-3-4-8-17(15)19;/h3-9,11,14,20H,10,12-13H2,1-2H3;1H
• InChIKey: KHSKICMBJYECQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₃)methyl(2-{3-[1-(pyridin-2-yl)ethyl]-1H-inden-2-yl}ethyl)amine hydrobromide
• IUPAC Traditional name: (^2H₃)methyl(2-{1-[1-(pyridin-2-yl)ethyl]-3H-inden-2-yl}ethyl)amine hydrobromide
• Synonyms: (+/-)-N-(Methyl-d3)-3-[1-(2-pyridinyl)ethyl]-1H-indene-2-ethanamine Hydrobromide; rac-N-Demethyl Dimethindene-d3 Hydrobromide

Database IDs

• PubChem SID: 162259902
• PubChem CID: 71315381

CALCULATED PROPERTIES

• Acid pKa: 18.932615
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.092813745
• LogD (pH = 7.4): 0.52357304
• Log P: 3.3556566
• Molar Refractivity: 88.2714 cm^3
• Polarizability: 34.469723 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D230982

A labelled metabolite of Dimethindene, a histaminic H1 receptor antagonist.

REFERENCES

• Mitsuya, M., et al.: Bioorg. Med. Chem., 7, 2555 (1999)
• Boehme, T.M., et al.: J. Med. Chem., 46, 856 (1999)