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50840-30-7 molecular structure
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2-methyl-3-(methylamino)propanenitrile

ChemBase ID: 257660
Molecular Formular: C5H10N2
Molecular Mass: 98.1463
Monoisotopic Mass: 98.08439833
SMILES and InChIs

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

Cite this record

CBID:257660 http://www.chembase.cn/molecule-257660.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-(methylamino)propanenitrile
IUPAC Traditional name
2-methyl-3-(methylamino)propanenitrile
Synonyms
2-methyl-3-(methylamino)propanenitrile
CAS Number
50840-30-7
MDL Number
MFCD11505518
PubChem SID
164313570
PubChem CID
237546

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-39761 external link Add to cart Please log in.
Data Source Data ID
PubChem 237546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.3840127  LogD (pH = 7.4) -0.64979345 
Log P 0.123052716  Molar Refractivity 29.0312 cm3
Polarizability 11.307113 Å3 Polar Surface Area 35.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.408 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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