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1189731-50-7 molecular structure
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(2H3)methyl(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine

ChemBase ID: 166096
Molecular Formular: C13H17N
Molecular Mass: 187.28078
Monoisotopic Mass: 187.13609955
SMILES and InChIs

SMILES:
c1cccc(c1)CC(C)N(CC#C)C
Canonical SMILES:
CC(N(CC#C)C)Cc1ccccc1
InChI:
InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3
InChIKey:
MEZLKOACVSPNER-UHFFFAOYSA-N

Cite this record

CBID:166096 http://www.chembase.cn/molecule-166096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H3)methyl(1-phenylpropan-2-yl)(prop-2-yn-1-yl)amine
IUPAC Traditional name
(2H3)methyl(1-phenylpropan-2-yl)prop-2-yn-1-ylamine
Synonyms
N-(Methyl-d3),α-methyl-N-2-propyn-1-yl-benzeneethanamine
N-(Methyl-d3),α-methyl-N-2-propynylphenethylamine
dl-Deprenyl-d3
Selegiline-d3
rac Deprenyl-d3
CAS Number
1189731-50-7
PubChem SID
162260229
PubChem CID
45038846

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288640 external link Add to cart
PubChem 45038846 external link
Data Source Data ID Price
TRC
D288640 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038846 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.15821154  LogD (pH = 7.4) 1.5548966 
Log P 2.847962  Molar Refractivity 61.3547 cm3
Polarizability 23.641756 Å3 Polar Surface Area 3.24 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
Yellow to Light Brown Oil expand Show data source
Storage Condition
-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 - D288640 external link
Monoamine oxidase-B inhibitor related structurally to Pargyline. Used to alleviate the symptonms of Parkinsons disease.

REFERENCES

REFERENCES

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  • • Magyar, K., et al.: Acta Physiol. Acad. Sci. Hung., 32, 377 (1967)
  • • Heinonen, E.H., et al.: Acta Neurol. Scand., 84, 44 (1967)
  • • Schneider, L.S., et al.: Am. J. Psychiatry, 150, 321 (1967)
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PATENTS

PATENTS

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INTERNET

INTERNET

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