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Allylamine
CAS: 107-11-9 | C3H7N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-11-9
Molecular Formula:
C3H7N
Molecular Weight:
57.09599999999999 g/mol
Names and Synonyms:
Allylamine
Common Name
NSC 7600
Synonym
2-Propenylamine
Synonym
1-Aminoprop-2-ene
Synonym
2-Propenamine
Synonym
3-Amino-1-propene
Synonym
3-Aminopropene
Synonym
Monoallylamine
Synonym
3-Aminopropylene
Synonym
Allylamine
Synonym
2-Propen-1-amine
Synonym
Identifiers:
SMILES:
C=CCN
InChI:
InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 57.09599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 57.057849223999995 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 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 | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.1311000000000001 | RDKit |
| molecular_mass | 57.10 g/mol | Legacy Database |
| density | 0.76 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Allylamine None | Legacy Database |
| cas-boiling-point | 55-58 °C None | Legacy Database |
| cas-canonical-smile | C=CCN None | Legacy Database |
| cas-density | 0.760 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VVJKKWFAADXIJK-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -88 °C None | Legacy Database |
| cas-name | Allylamine None | Legacy Database |
| wikipedia-name | Allylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.251400000000004 | RDKit |