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366462-61-5 molecular structure
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N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-ynamine oxide

ChemBase ID: 166097
Molecular Formular: C13H17NO
Molecular Mass: 203.28018
Monoisotopic Mass: 203.13101417
SMILES and InChIs

SMILES:
c1cccc(c1)C[C@H]([N+](CC#C)([O-])C)C
Canonical SMILES:
C[C@@H]([N+](CC#C)(C)[O-])Cc1ccccc1
InChI:
InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-,14?/m1/s1
InChIKey:
IVFPCTFUZXEDKP-PUODRLBUSA-N

Cite this record

CBID:166097 http://www.chembase.cn/molecule-166097.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-ynamine oxide
IUPAC Traditional name
N-methyl-N-[(2R)-1-phenylpropan-2-yl]prop-2-ynamine oxide
Synonyms
(αR)-N,α-Dimethyl-N-2-propynylbenzene N-Oxide
(αR)-N,α-Dimethyl-N-2-propyn-1-yl-benzeneethanamine N-Oxide
R-(-)-Deprenyl N-Oxide
CAS Number
366462-61-5
PubChem SID
162260230
PubChem CID
71315563

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288645 external link Add to cart
PubChem 71315563 external link
Data Source Data ID Price
TRC
D288645 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315563 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7235855  LogD (pH = 7.4) 1.7235867 
Log P 1.7235867  Molar Refractivity 63.3996 cm3
Polarizability 23.78722 Å3 Polar Surface Area 26.88 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 - D288645 external link
A metabolite of Deprenyl (D288641) (Selegiline).

REFERENCES

REFERENCES

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  • • Dyck, L., et al.: Drug Metab. Dispos., 29, 1156 (2001)
  • • Damaj, M., et al.: J. Pharmacol. Exp. Ther., 320, 250 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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