Back to Search
Aminopropionitrile
CAS: 151-18-8 | C3H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
151-18-8
Molecular Formula:
C3H6N2
Molecular Weight:
70.095 g/mol
Names and Synonyms:
Aminopropionitrile
Common Name
N-(2-Cyanoethyl)amine
Synonym
NSC 40641
Synonym
1-Cyano-2-aminoethane
Synonym
Aminopropionitrile
Synonym
2-Cyanoethylamine
Synonym
β-Cyanoethylamine
Synonym
BAPN
Synonym
3-Aminopropionitrile
Synonym
β-Aminopropionitrile
Synonym
β-Alaninenitrile
Synonym
3-Aminopropanenitrile
Synonym
Propionitrile, β-amino-
Synonym
Propionitrile, 3-amino-
Synonym
Propanenitrile, 3-amino-
Synonym
Identifiers:
SMILES:
N#CCCN
InChI:
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 70.10 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Aminopropionitrile None | Legacy Database |
| cas-boiling-point | 185 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | N#CCCN None | Legacy Database |
| cas-density | 0.9584 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=AGSPXMVUFBBBMO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | 3-Aminopropionitrile None | Legacy Database |
| wikipedia-name | Aminopropionitrile None | Legacy Database |
| LogP | -0.14122 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 70.095 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 70.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.81 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.2844 | RDKit |