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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 Mass:
84.12 g/mol
Names and Synonyms:
3-(Methylamino)Propanenitrile
Propanenitrile, 3-(methylamino)-
Propionitrile, 3-(methylamino)-
3-(Methylamino)propanenitrile
β-(Methylamino)propionitrile
N-(β-Cyanoethyl)methylamine
3-(Methylamino)propionitrile
(2-Cyanoethyl)methylamine
N-Methyl-β-aminopropionitrile
N-Methyl-2-cyanoethylamine
N-Methyl-β-alaninenitrile
N-Methyl-N-(2-cyanoethyl)amine
3-(N-Methylamino)propionitrile
N-(2-Cyanoethyl)methylamine
Methyl(2-cyanoethyl)amine
NSC 8399
N-(2-Cyanoethyl)-N-methylamine
3-Methylaminopropiononitrile
Identifiers:
SMILES:
CNCCC#N
InChI:
InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3
Key Properties
Boiling Point
101-104 °C @ Press: 49 Torr
CAS Common Chemistry
Melting Point
49-50 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.12 g/mol | CAS Common Chemistry |
| 84.122 g/mol | RDKit | |
| 84.06874825599999 g/mol | RDKit | |
| Boiling Point | 101-104 °C @ Press: 49 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCNC | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UNIJBMUBHBAUET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 3-(Methylamino)propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | 0.11947999999999998 | RDKit |
| Molar Refractivity | 24.156699999999994 | RDKit |
