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Molecule
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 Mass
- 147.18 g/mol
Identifiers
CAS Registry Number
1622-57-7
SMILES
Cn1c(=N)[nH]c2ccccc21
InChI Key
XDFZKQJLNGNJAN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10)
Names and Synonyms
- 1-Methyl-1H-Benzimidazol-2-Amine Synonym
- 1H-Benzimidazol-2-amine, 1-methyl- Synonym
- Benzimidazole, 2-amino-1-methyl- Synonym
- 1-Methyl-1H-benzimidazol-2-amine Synonym
- 2-Amino-1-methylbenzimidazole Synonym
- 1-Methyl-2-aminobenzimidazole Synonym
- 2-Amino-1-methyl-1H-benzimidazole Synonym
- 1-Methyl-1H-benzo[d]imidazol-2-amine Synonym
- 1-Methylbenzimidazol-2-amine Synonym
- 1-Methyl-1H-benz[d]-imidazol-2-amine Synonym
- 1-Methyl-1H-1,3-benzodiazol-2-amine Synonym
- 1-Methyl-1H-benzoimidazol-2-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.18099999999998 g/mol | RDKit | |
| 147.181 g/mol | RDKit | |
| 148.189 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=2C=CC=CC2N(C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9N3/c1-11-7-5-3-2-4-6(7)10-8(11)9/h2-5H,1H3,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=XDFZKQJLNGNJAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201-202 °C | CAS Common Chemistry |
| Name | 1-Methyl-1H-benzimidazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 44.57 Ų | RDKit |
| LogP | 0.9858699999999999 | RDKit |
| 0.9859 | RDKit | |
| Molar Refractivity | 43.12440000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 147.079647288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 147.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9N3.
