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Molecule
Ethyl 5-Amino-1-Methyl-1H-Benzimidazole-2-Butanoate
CAS: 3543-73-5 · C14H19N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3543-73-5
- Molecular Formula
- C14H19N3O2
- Molecular Mass
- 261.33 g/mol
Identifiers
CAS Registry Number
3543-73-5
SMILES
CCOC(=O)CCCc1nc2cc(N)ccc2n1C
InChI Key
JUMGOLYNZBZPKE-UHFFFAOYSA-N
InChI
InChI=1S/C14H19N3O2/c1-3-19-14(18)6-4-5-13-16-11-9-10(15)7-8-12(11)17(13)2/h7-9H,3-6,15H2,1-2H3
Names and Synonyms
- Ethyl 5-Amino-1-Methyl-1H-Benzimidazole-2-Butanoate Synonym
- 1H-Benzimidazole-2-butanoic acid, 5-amino-1-methyl-, ethyl ester Synonym
- 2-Benzimidazolebutyric acid, 5-amino-1-methyl-, ethyl ester Synonym
- Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate Synonym
- 4-[5-Amino-1-methylbenzimidazol-2-yl]butanoic acid ethyl ester Synonym
- Ethyl 1-methyl-5-amino-1H-benzimidazole-2-butanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.33 g/mol | CAS Common Chemistry |
| 261.325 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)CCCC1=NC=2C=C(N)C=CC2N1C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N3O2/c1-3-19-14(18)6-4-5-13-16-11-9-10(15)7-8-12(11)17(13)2/h7-9H,3-6,15H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JUMGOLYNZBZPKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130.5-132.0 °C | CAS Common Chemistry |
| Name | Ethyl 5-amino-1-methyl-1H-benzimidazole-2-butanoate | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 70.13999999999999 Ų | RDKit |
| 70.14 Ų | RDKit | |
| 67.69 Ų | chempirical lib | |
| LogP | 2.0412999999999997 | RDKit |
| 2.0413 | RDKit | |
| 1.89 | chempirical lib | |
| Molar Refractivity | 74.69740000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 261.147726848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 261.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H19N3O2.
