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Molecule
N,N-Dimethyl-1-(Phenylmethyl)-1H-Imidazole-5-Carboxamide
CAS: 850429-56-0 · C13H15N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 850429-56-0
- Molecular Formula
- C13H15N3O
- Molecular Mass
- 229.28 g/mol
Identifiers
CAS Registry Number
850429-56-0
SMILES
CN(C)C(=O)c1cncn1Cc1ccccc1
InChI Key
GXZORRZVOFHVJZ-UHFFFAOYSA-N
InChI
InChI=1S/C13H15N3O/c1-15(2)13(17)12-8-14-10-16(12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
Names and Synonyms
- N,N-Dimethyl-1-(Phenylmethyl)-1H-Imidazole-5-Carboxamide Systematic Name
- 1H-Imidazole-5-carboxamide, N,N-dimethyl-1-(phenylmethyl)- Synonym
- N,N-Dimethyl-1-(phenylmethyl)-1H-imidazole-5-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.28 g/mol | CAS Common Chemistry |
| 229.283 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CN=CN1CC=2C=CC=CC2)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15N3O/c1-15(2)13(17)12-8-14-10-16(12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GXZORRZVOFHVJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Dimethyl-1-(phenylmethyl)-1H-imidazole-5-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.13 Ų | RDKit |
| 35.45 Ų | chempirical lib | |
| LogP | 1.6332000000000002 | RDKit |
| 1.6332 | RDKit | |
| Molar Refractivity | 65.78850000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 229.1215121 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.
External Resources
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MW = 229.28 g/mol. Edit any field — others recompute live.
