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1H-Imidazole-2-Methanamine
CAS: 53332-80-2 | C4H7N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53332-80-2
Molecular Formula:
C4H7N3
Molecular Weight:
97.12099999999998 g/mol
Names and Synonyms:
1H-Imidazole-2-Methanamine
1H-Imidazole-2-methanamine
Imidazol-2-ylmethylamine
2-(Aminomethyl)imidazole
1-(1H-Imidazol-2-yl)methanamine
[(1H-Imidazol-2-yl)methyl]amine
(1H-Imidazol-2-yl)methanamine
1H-Imidazol-2-ylmethanamine
Identifiers:
SMILES:
NCc1ncc[nH]1
InChI:
InChI=1S/C4H7N3/c5-3-4-6-1-2-7-4/h1-2H,3,5H2,(H,6,7)
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 | 97.12 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CNC1CN None | Legacy Database |
| cas-inchi | InChI=1S/C4H7N3/c5-3-4-6-1-2-7-4/h1-2H,3,5H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=CRZDNISJUXVSKX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1H-Imidazole-2-methanamine None | Legacy Database |
| LogP | -0.1316000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 97.12099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 97.06399722399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.699999999999996 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.4791 | RDKit |
