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Molecule
2-Amino-1-Benzylbenzimidazole
CAS: 43182-10-1 · C14H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 43182-10-1
- Molecular Formula
- C14H13N3
- Molecular Mass
- 223.28 g/mol
Identifiers
CAS Registry Number
43182-10-1
SMILES
N=c1[nH]c2ccccc2n1Cc1ccccc1
InChI Key
LXIDSOCBAAMGJX-UHFFFAOYSA-N
InChI
InChI=1S/C14H13N3/c15-14-16-12-8-4-5-9-13(12)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,15,16)
Names and Synonyms
- 2-Amino-1-Benzylbenzimidazole Synonym
- 1H-Benzimidazol-2-amine, 1-(phenylmethyl)- Synonym
- Benzimidazole, 2-amino-1-benzyl- Synonym
- 1-(Phenylmethyl)-1H-benzimidazol-2-amine Synonym
- 1-Benzyl-2-aminobenzimidazole Synonym
- 2-Amino-1-benzylbenzimidazole Synonym
- 2-Imino-1-benzyl-1,3-dihydrobenzimidazole Synonym
- 1-Benzyl-1H-benzoimidazol-2-ylamine Synonym
- 1-Benzyl-1H-1,3-benzodiazol-2-amine Synonym
- 1-Benzylbenzimidazol-2-amine Synonym
- 1-Benzyl-1H-benzimidazol-2-amine Synonym
- 1-Benzyl-1H-benzo[d]imidazol-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.28 g/mol | CAS Common Chemistry |
| 223.27899999999997 g/mol | RDKit | |
| 223.279 g/mol | RDKit | |
| Canonical SMILES | N=1C=2C=CC=CC2N(C1N)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13N3/c15-14-16-12-8-4-5-9-13(12)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=LXIDSOCBAAMGJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192-193 °C | CAS Common Chemistry |
| Name | 2-Amino-1-benzylbenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 44.57 Ų | RDKit |
| LogP | 2.4971700000000006 | RDKit |
| 2.4972 | RDKit | |
| Molar Refractivity | 67.68740000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 223.110947416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 223.28 g/mol. Edit any field — others recompute live.
