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1189456-69-6 molecular structure
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[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 and InChIs

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

Cite this record

CBID:176456 http://www.chembase.cn/molecule-176456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1189456-69-6
PubChem SID
164232366
PubChem CID
46782720

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P297502 external link Add to cart
PubChem 46782720 external link
Data Source Data ID Price
TRC
P297502 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782720 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3948164  LogD (pH = 7.4) 2.3290296 
Log P 4.5923805  Molar Refractivity 102.0408 cm3
Polarizability 39.846497 Å3 Polar Surface Area 39.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P297502 external link
It is a novel labelled compound that is used for the treatment of hypertension.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • 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)
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PATENTS

PATENTS

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INTERNET

INTERNET

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