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Molecule
2-(4-Aminophenyl)-5-Aminobenzimidazole
CAS: 7621-86-5 · C13H12N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7621-86-5
- Molecular Formula
- C13H12N4
- Molecular Mass
- 224.27 g/mol
Identifiers
CAS Registry Number
7621-86-5
SMILES
Nc1ccc(-c2nc3cc(N)ccc3[nH]2)cc1
InChI Key
XAFOTXWPFVZQAZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N4/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2,(H,16,17)
Names and Synonyms
- 2-(4-Aminophenyl)-5-Aminobenzimidazole Systematic Name
- 1H-Benzimidazol-6-amine, 2-(4-aminophenyl)- Synonym
- Benzimidazole, 5-amino-2-(p-aminophenyl)- Synonym
- 1H-Benzimidazol-5-amine, 2-(4-aminophenyl)- Synonym
- Benzimidazole, 5(or 6)-amino-2-(p-aminophenyl)- Synonym
- 2-(4-Aminophenyl)-1H-benzimidazol-6-amine Synonym
- 5-Amino-2-(p-aminophenyl)benzimidazole Synonym
- 5,4′-Diamino-2-phenylbenzimidazole Synonym
- 2-(4-Aminophenyl)-5-aminobenzimidazole Synonym
- 5-Amino-2-(4-aminophenyl)benzimidazole Synonym
- 5(6)-Amino-2-(p-aminophenyl)benzimidazole Synonym
- 5(6)-Amino-2-(4′-aminophenyl)benzimidazole Synonym
- NSC 408148 Synonym
- 6,4′-Diamino-2-phenylbenzimidazole Synonym
- 5-Amino-2-(4-aminobenzene)benzimidazole Synonym
- 5-Amino-2-(4-aminophenyl)-1H-benzimidazole Synonym
- BIA Synonym
- 2-(4-Aminophenyl)-1H-benzimidazol-5-amine Synonym
- 2-(4-Aminophenyl)-1H-benzimidazole-5-amine Synonym
- 5-Amino-2-(4-aminophenyl)benzylimidazole Synonym
- 2-(4-Aminophenyl)-1H-1,3-benzodiazol-6-amine Synonym
- 2-(4-Amino-phenyl)-1H-benzoimidazol-5-ylamine Synonym
- 2-(4-Aminophenyl)-1H-1,3-benzodiazol-5-amine Synonym
- 2-(4-Aminophenyl)-3H-benzimidazol-5-amine Synonym
- 2-(4-Aminophenyl)-1H-benzo[d]imidazol-5-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.27 g/mol | CAS Common Chemistry |
| 224.26700000000002 g/mol | RDKit | |
| 224.267 g/mol | RDKit | |
| Canonical SMILES | N=1C2=CC(N)=CC=C2NC1C=3C=CC(N)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12N4/c14-9-3-1-8(2-4-9)13-16-11-6-5-10(15)7-12(11)17-13/h1-7H,14-15H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=XAFOTXWPFVZQAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >320 °C | CAS Common Chemistry |
| Name | 2-(4-Aminophenyl)-5-aminobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 80.72 Ų | RDKit |
| 76.43 Ų | chempirical lib | |
| LogP | 2.3943000000000003 | RDKit |
| 2.3943 | RDKit | |
| Molar Refractivity | 70.35450000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 224.106196384 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 224.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H12N4.
