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162103648 molecular structure
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2-(methylamino)butanenitrile

ChemBase ID: 71598
Molecular Formular: C5H10N2
Molecular Mass: 98.1463
Monoisotopic Mass: 98.08439833
SMILES and InChIs

SMILES:
N#CC(NC)CC
Canonical SMILES:
CCC(C#N)NC
InChI:
InChI=1S/C5H10N2/c1-3-5(4-6)7-2/h5,7H,3H2,1-2H3
InChIKey:
WRGZNMYHMLXWRH-UHFFFAOYSA-N

Cite this record

CBID:71598 http://www.chembase.cn/molecule-71598.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylamino)butanenitrile
IUPAC Traditional name
2-(methylamino)butanenitrile
Synonyms
2-(Methylamino)butanenitrile
PubChem SID
162103648
PubChem CID
13062961

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 13062961 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.18123513  LogD (pH = 7.4) 0.41754538 
Log P 0.43434033  Molar Refractivity 28.7752 cm3
Polarizability 11.307113 Å3 Polar Surface Area 35.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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