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1185103-36-9 molecular structure
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3-[(2H3)methyl(pentyl)amino]propanenitrile

ChemBase ID: 174168
Molecular Formular: C9H18N2
Molecular Mass: 154.25262
Monoisotopic Mass: 154.14699859
SMILES and InChIs

SMILES:
CCCCCN(CCC#N)C
Canonical SMILES:
CCCCCN(CCC#N)C
InChI:
InChI=1S/C9H18N2/c1-3-4-5-8-11(2)9-6-7-10/h3-6,8-9H2,1-2H3
InChIKey:
WCYOUTNXDJQKJM-UHFFFAOYSA-N

Cite this record

CBID:174168 http://www.chembase.cn/molecule-174168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2H3)methyl(pentyl)amino]propanenitrile
IUPAC Traditional name
3-[(2H3)methyl(pentyl)amino]propanenitrile
Synonyms
3-(Methylpentylamino)propanenitrile-d3
3-(N-Methyl-N-pentyl-amino)propionitrile-d3
CAS Number
1185103-36-9
PubChem SID
164230078
PubChem CID
45039872

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M325879 external link Add to cart
PubChem 45039872 external link
Data Source Data ID Price
TRC
M325879 external link Add to cart Please log in.
Data Source Data ID
PubChem 45039872 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.21740033  LogD (pH = 7.4) 1.4015841 
Log P 1.731582  Molar Refractivity 48.226 cm3
Polarizability 18.684736 Å3 Polar Surface Area 27.03 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
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Clear Colourless Oil expand Show data source
Storage Condition
Refrigerator 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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