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5591-29-7 molecular structure
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2-[ethyl(methyl)amino]-1-phenylpropan-1-ol hydrochloride

ChemBase ID: 168281
Molecular Formular: C12H20ClNO
Molecular Mass: 229.7463
Monoisotopic Mass: 229.12334195
SMILES and InChIs

SMILES:
c1cccc(c1)C(C(N(CC)C)C)O.Cl
Canonical SMILES:
CCN(C(C(c1ccccc1)O)C)C.Cl
InChI:
InChI=1S/C12H19NO.ClH/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11;/h5-10,12,14H,4H2,1-3H3;1H
InChIKey:
WRONACHIHQGZSD-UHFFFAOYSA-N

Cite this record

CBID:168281 http://www.chembase.cn/molecule-168281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[ethyl(methyl)amino]-1-phenylpropan-1-ol hydrochloride
IUPAC Traditional name
menetyl hydrochloride
Synonyms
Ethylephedrine Hydrochloride
α-[1-(Ethylmethylamino)ethyl]benzenemethanol Hydrochloride
α-[1-(Ethylmethylamino)ethyl]benzyl Alcohol Hydrochloride
Ditenate
Novedrine Hydrochloride
Etafedrine Hydrochloride (mixture of diastereomers)
CAS Number
5591-29-7
PubChem SID
162262413
PubChem CID
68646

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E889200 external link Add to cart
PubChem 68646 external link
Data Source Data ID Price
TRC
E889200 external link Add to cart Please log in.
Data Source Data ID
PubChem 68646 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.881725  H Acceptors
H Donor LogD (pH = 5.5) -1.2071488 
LogD (pH = 7.4) 0.31598404  Log P 2.0576906 
Molar Refractivity 59.7306 cm3 Polarizability 23.545218 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
108-110°C expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E889200 external link
Etafedrine is the N-ethylated analogue of Ephedrine (E575000). Etafedrine is a long-acting bronchodilator that acts as a selective β-adrenergic receptor agonist.

REFERENCES

REFERENCES

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  • • Lindmar R. et al.: Arzneim.-Forsch., 35, 602 (1985)
  • • Ueda, T. et al.: Pharm. Bull., 3, 465 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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