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Molecule
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
Identifiers
CAS Registry Number
151-18-8
SMILES
N#CCCN
InChI Key
AGSPXMVUFBBBMO-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2
Names and Synonyms
- Aminopropionitrile Common Name
- Propanenitrile, 3-amino- Synonym
- Propionitrile, 3-amino- Synonym
- Propionitrile, β-amino- Synonym
- 3-Aminopropanenitrile Synonym
- β-Alaninenitrile Synonym
- β-Aminopropionitrile Synonym
- 3-Aminopropionitrile Synonym
- BAPN Synonym
- β-Cyanoethylamine Synonym
- 2-Cyanoethylamine Synonym
- Aminopropionitrile Synonym
- 1-Cyano-2-aminoethane Synonym
- NSC 40641 Synonym
- N-(2-Cyanoethyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 70.10 g/mol | CAS Common Chemistry |
| 70.095 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9584 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Aminopropionitrile | 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 |
| -0.1412 | RDKit | |
| Molar Refractivity | 19.2844 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 70.053098192 g/mol | RDKit |
| Boiling Point | 185 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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Quick conversion
MW = 70.10 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6N2.
