[2-(3,4-dimethoxyphenyl)ethyl][4-(4-methoxyphenyl)butan-2-yl]amine hydrochloride

• ChemBase ID: 179186
• Molecular Formular: C21H30ClNO3
• Molecular Mass: 379.9208
• Monoisotopic Mass: 379.19142151
• SMILES: c1c(ccc(c1)CCC(NCCc1ccc(c(c1)OC)OC)C)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CCC(NCCc1ccc(c(c1)OC)OC)C.Cl
• InChI: InChI=1S/C21H29NO3.ClH/c1-16(5-6-17-7-10-19(23-2)11-8-17)22-14-13-18-9-12-20(24-3)21(15-18)25-4;/h7-12,15-16,22H,5-6,13-14H2,1-4H3;1H
• InChIKey: LNDHIIVUCMAZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl][4-(4-methoxyphenyl)butan-2-yl]amine hydrochloride
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)ethyl][4-(4-methoxyphenyl)butan-2-yl]amine hydrochloride
• Synonyms: N-[2-(3,4-Dimethoxyphenyl)ethyl]-4-methoxy-α-methylbenzenepropanamine Hydrochloride; Trimethoxydobutamine Hydrochloride; Trimethoxy Dobutamine Hydrochloride

Database IDs

• CAS Number: 51062-14-7
• PubChem SID: 164235096
• PubChem CID: 13800126

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9884906
• LogD (pH = 7.4): 1.4044183
• Log P: 4.22152
• Molar Refractivity: 101.838 cm^3
• Polarizability: 39.90941 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T795675

Thrimethoxydobutamine is a trimethoxy precursor and impurity of Dobutamine (D494445).

REFERENCES

• Pallavicini, M. et al.: Arzneim.-Forsch., 51, 18 (2001)