[2-(3,4-dimethoxyphenyl)ethyl][1-dimethyl(2H3)phenoxypropan-2-yl]amine hydrochloride

• ChemBase ID: 176456
• Molecular Formular: C21H30ClNO3
• Molecular Mass: 379.9208
• Monoisotopic Mass: 379.19142151
• SMILES: c1(ccc(cc1OC)CCNC(COc1c(cccc1C)C)C)OC.Cl
• Canonical SMILES: COc1cc(CCNC(COc2c(C)cccc2C)C)ccc1OC.Cl
• InChI: InChI=1S/C21H29NO3.ClH/c1-15-7-6-8-16(2)21(15)25-14-17(3)22-12-11-18-9-10-19(23-4)20(13-18)24-5;/h6-10,13,17,22H,11-12,14H2,1-5H3;1H
• InChIKey: KNMNNEPMKDJBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl][1-dimethyl(^2H₃)phenoxypropan-2-yl]amine hydrochloride
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)ethyl][1-dimethyl(^2H₃)phenoxypropan-2-yl]amine hydrochloride
• Synonyms: N-[2-(2,6-Dimethylphenoxy-d3)-1-methylethyl]-3,4-dimethoxy-benzeneethanamine Hydrochloride; M 85002-d3; Phenoprolamine-d3 Hydrochloride

Database IDs

• CAS Number: 1189456-69-6
• PubChem SID: 164232366
• PubChem CID: 46782720

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3948164
• LogD (pH = 7.4): 2.3290296
• Log P: 4.5923805
• Molar Refractivity: 102.0408 cm^3
• Polarizability: 39.846497 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P297502

It is a novel labelled compound that is used for the treatment of hypertension.

REFERENCES

• Shibata, S., et al.: Eur. J. Pharmacol., 221, 255 (1992)
• White, B., et al.: J. Neurol. Sci., 179, 1 (1992)
• Zhang, Y., et al.: Neuroscience, 125, 625 (1992)
• Yanpallewara, S., et al.: Pharmacol. Biochem., 79, 155 (1992)