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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 Mass:
70.10 g/mol
Names and Synonyms:
Aminopropionitrile
Propanenitrile, 3-amino-
Propionitrile, 3-amino-
Propionitrile, β-amino-
3-Aminopropanenitrile
β-Alaninenitrile
β-Aminopropionitrile
3-Aminopropionitrile
BAPN
β-Cyanoethylamine
2-Cyanoethylamine
Aminopropionitrile
1-Cyano-2-aminoethane
NSC 40641
N-(2-Cyanoethyl)amine
Identifiers:
SMILES:
N#CCCN
InChI:
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
Key Properties
Boiling Point
185 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.96 g/cm³
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 | 70.10 g/mol | CAS Common Chemistry |
| 70.095 g/mol | RDKit | |
| 70.053098192 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9584 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aminopropionitrile | CAS Common Chemistry |
| Boiling Point | 185 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AGSPXMVUFBBBMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 3-Aminopropionitrile | CAS Common Chemistry |
| Aminopropionitrile | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | -0.14122 | RDKit |
| Molar Refractivity | 19.2844 | RDKit |
