Back to Search
3-(Methylamino)Propanenitrile
CAS: 693-05-0 | C4H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
693-05-0
Molecular Formula:
C4H8N2
Molecular Weight:
84.122 g/mol
Names and Synonyms:
3-(Methylamino)Propanenitrile
Common Name
N-(β-Cyanoethyl)methylamine
Synonym
β-(Methylamino)propionitrile
Synonym
3-(Methylamino)propanenitrile
Synonym
Propionitrile, 3-(methylamino)-
Synonym
Propanenitrile, 3-(methylamino)-
Synonym
3-Methylaminopropiononitrile
Synonym
N-(2-Cyanoethyl)-N-methylamine
Synonym
NSC 8399
Synonym
Methyl(2-cyanoethyl)amine
Synonym
N-(2-Cyanoethyl)methylamine
Synonym
3-(N-Methylamino)propionitrile
Synonym
N-Methyl-N-(2-cyanoethyl)amine
Synonym
N-Methyl-β-alaninenitrile
Synonym
N-Methyl-2-cyanoethylamine
Synonym
N-Methyl-β-aminopropionitrile
Synonym
(2-Cyanoethyl)methylamine
Synonym
3-(Methylamino)propionitrile
Synonym
Identifiers:
SMILES:
CNCCC#N
InChI:
InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Failed to fetch
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 84.12 g/mol | Legacy Database |
| cas-boiling-point | 101-104 °C @ Press: 49 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCNC None | Legacy Database |
| cas-inchi | InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UNIJBMUBHBAUET-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 49-50 °C None | Legacy Database |
| cas-name | 3-(Methylamino)propanenitrile None | Legacy Database |
| LogP | 0.11947999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.122 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.06874825599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.82 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.156699999999994 | RDKit |