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1-Methyl-1H-Benzimidazol-2-Amine
CAS: 1622-57-7 | C8H9N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1622-57-7
Molecular Formula:
C8H9N3
Molecular Weight:
147.18099999999998 g/mol
Names and Synonyms:
1-Methyl-1H-Benzimidazol-2-Amine
1H-Benzimidazol-2-amine, 1-methyl-
Benzimidazole, 2-amino-1-methyl-
1-Methyl-1H-benzimidazol-2-amine
2-Amino-1-methylbenzimidazole
1-Methyl-2-aminobenzimidazole
2-Amino-1-methyl-1H-benzimidazole
1-Methyl-1H-benzo[d]imidazol-2-amine
1-Methylbenzimidazol-2-amine
1-Methyl-1H-benz[d]-imidazol-2-amine
1-Methyl-1H-1,3-benzodiazol-2-amine
1-Methyl-1H-benzoimidazol-2-ylamine
Identifiers:
SMILES:
Cn1c(=N)[nH]c2ccccc21
InChI:
InChI=1S/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10)
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 | 147.18 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=2C=CC=CC2N(C1N)C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=XDFZKQJLNGNJAN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 201-202 °C None | Legacy Database |
| cas-name | 1-Methyl-1H-benzimidazol-2-amine None | Legacy Database |
| LogP | 0.9858699999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.18099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.079647288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 44.57 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.12440000000002 | RDKit |
