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881995-46-6 molecular structure
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1-(3-amino-1-phenylpropoxy)-2-methylbenzene hydrochloride

ChemBase ID: 166386
Molecular Formular: C16H20ClNO
Molecular Mass: 277.7891
Monoisotopic Mass: 277.12334195
SMILES and InChIs

SMILES:
c1cccc(c1C)OC(CCN)c1ccccc1.Cl
Canonical SMILES:
NCCC(c1ccccc1)Oc1ccccc1C.Cl
InChI:
InChI=1S/C16H19NO.ClH/c1-13-7-5-6-10-15(13)18-16(11-12-17)14-8-3-2-4-9-14;/h2-10,16H,11-12,17H2,1H3;1H
InChIKey:
IIBZNZPMFOWXKB-UHFFFAOYSA-N

Cite this record

CBID:166386 http://www.chembase.cn/molecule-166386.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-amino-1-phenylpropoxy)-2-methylbenzene hydrochloride
IUPAC Traditional name
1-(3-amino-1-phenylpropoxy)-2-methylbenzene hydrochloride
Synonyms
γ-(2-Methylphenoxy)benzenepropanamine Hydrochloride
Desmethyl Atomoxetine Hydrochloride
CAS Number
881995-46-6
PubChem SID
162260519
PubChem CID
45038871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D290825 external link Add to cart
PubChem 45038871 external link
Data Source Data ID Price
TRC
D290825 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038871 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.36765686  LogD (pH = 7.4) 1.0914682 
Log P 3.3762121  Molar Refractivity 74.6604 cm3
Polarizability 29.468838 Å3 Polar Surface Area 35.25 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
Apperance
White Solid expand Show data source
Melting Point
167-170°C expand Show data source
Storage Condition
-20°C Freezer 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 - D290825 external link
A metabolite of Atomoxetine; dual-acting serotonin-norepinephrine reuptake inhibitor-NMDA antagonists for treatment of genitourinary disorders.

REFERENCES

REFERENCES

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  • • Hwamg. et al.: Neurosci. Lett., 265, 151 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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