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1076198-88-3 molecular structure
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methyl(prop-2-yn-1-yl)[1-(pyridin-3-yl)propan-2-yl]amine

ChemBase ID: 160929
Molecular Formular: C12H16N2
Molecular Mass: 188.26884
Monoisotopic Mass: 188.13134852
SMILES and InChIs

SMILES:
c1cncc(c1)CC(N(CC#C)C)C
Canonical SMILES:
C#CCN(C(Cc1cccnc1)C)C
InChI:
InChI=1S/C12H16N2/c1-4-8-14(3)11(2)9-12-6-5-7-13-10-12/h1,5-7,10-11H,8-9H2,2-3H3
InChIKey:
MNWJGKNZEUOHQC-UHFFFAOYSA-N

Cite this record

CBID:160929 http://www.chembase.cn/molecule-160929.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl(prop-2-yn-1-yl)[1-(pyridin-3-yl)propan-2-yl]amine
IUPAC Traditional name
methyl(prop-2-yn-1-yl)[1-(pyridin-3-yl)propan-2-yl]amine
Synonyms
N-Methyl-α-methyl-N-2-propyn-1-yl-(3-pyridinyl)ethanamine
N,α-Dimethyl-N-2-propynyl-(3-pyridinyl)ethanamine
3-Azadeprenyl
CAS Number
1076198-88-3
PubChem SID
162255064
PubChem CID
46780504

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC A797200 external link Add to cart
PubChem 46780504 external link
Data Source Data ID Price
TRC
A797200 external link Add to cart Please log in.
Data Source Data ID
PubChem 46780504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1831224  LogD (pH = 7.4) 0.59636545 
Log P 1.6302894  Molar Refractivity 59.1978 cm3
Polarizability 22.699215 Å3 Polar Surface Area 16.13 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
Brown Oil 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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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