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13571-00-1 molecular structure
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methyl[1-(4-nitrophenyl)propan-2-yl](prop-2-yn-1-yl)amine hydrochloride

ChemBase ID: 175206
Molecular Formular: C13H17ClN2O2
Molecular Mass: 268.73928
Monoisotopic Mass: 268.09785547
SMILES and InChIs

SMILES:
c1c(ccc(c1)CC(C)N(CC#C)C)[N+](=O)[O-].Cl
Canonical SMILES:
CC(N(CC#C)C)Cc1ccc(cc1)[N+](=O)[O-].Cl
InChI:
InChI=1S/C13H16N2O2.ClH/c1-4-9-14(3)11(2)10-12-5-7-13(8-6-12)15(16)17;/h1,5-8,11H,9-10H2,2-3H3;1H
InChIKey:
QMZXXMVBTPEPMS-UHFFFAOYSA-N

Cite this record

CBID:175206 http://www.chembase.cn/molecule-175206.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[1-(4-nitrophenyl)propan-2-yl](prop-2-yn-1-yl)amine hydrochloride
IUPAC Traditional name
methyl[1-(4-nitrophenyl)propan-2-yl]prop-2-yn-1-ylamine hydrochloride
Synonyms
rac 4-Nitro Deprenyl Hydrochloride
Nα-Dimethyl-4-nitro-N-2-propyn-1-ylbenzeneethanamine Hydrochloride
Nα-Dimethyl-p-nitro-N-2-propynylphenethylamine Monohydrochloride
CAS Number
13571-00-1
PubChem SID
164231116
PubChem CID
71751047

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N493760 external link Add to cart
PubChem 71751047 external link
Data Source Data ID Price
TRC
N493760 external link Add to cart Please log in.
Data Source Data ID
PubChem 71751047 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.04744906  LogD (pH = 7.4) 1.7112478 
Log P 2.787946  Molar Refractivity 68.6794 cm3
Polarizability 25.423439 Å3 Polar Surface Area 49.06 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 - N493760 external link
Deprenyl derivative as monoamine oxidase-B inhibitor, which can be useful in treating obesity, diabetes, and/or cardiometabolic disorders (e.g., hypertension, dyslipidemias, high blood pressure, and insulin resistance).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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