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Molecule
1H-Imidazole-2-Methanamine
CAS: 53332-80-2 · C4H7N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53332-80-2
- Molecular Formula
- C4H7N3
- Molecular Mass
- 97.12 g/mol
Identifiers
CAS Registry Number
53332-80-2
SMILES
NCc1ncc[nH]1
InChI Key
CRZDNISJUXVSKX-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N3/c5-3-4-6-1-2-7-4/h1-2H,3,5H2,(H,6,7)
Names and Synonyms
- 1H-Imidazole-2-Methanamine Synonym
- 1H-Imidazole-2-methanamine Synonym
- Imidazol-2-ylmethylamine Synonym
- 2-(Aminomethyl)imidazole Synonym
- 1-(1H-Imidazol-2-yl)methanamine Synonym
- [(1H-Imidazol-2-yl)methyl]amine Synonym
- (1H-Imidazol-2-yl)methanamine Synonym
- 1H-Imidazol-2-ylmethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 97.12 g/mol | CAS Common Chemistry |
| 97.12099999999998 g/mol | RDKit | |
| 97.121 g/mol | RDKit | |
| Canonical SMILES | N=1C=CNC1CN | CAS Common Chemistry |
| InChI | InChI=1S/C4H7N3/c5-3-4-6-1-2-7-4/h1-2H,3,5H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=CRZDNISJUXVSKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Imidazole-2-methanamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.699999999999996 Ų | RDKit |
| 54.7 Ų | RDKit | |
| 50.41 Ų | chempirical lib | |
| LogP | -0.1316000000000001 | RDKit |
| -0.1316 | RDKit | |
| Molar Refractivity | 26.4791 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 97.06399722399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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.
External Resources
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MW = 97.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7N3.
