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N,N-Dimethyl-1-(Phenylmethyl)-1H-Imidazole-5-Carboxamide
CAS: 850429-56-0 | C13H15N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
850429-56-0
Molecular Formula:
C13H15N3O
Molecular Mass:
229.28 g/mol
Names and Synonyms:
N,N-Dimethyl-1-(Phenylmethyl)-1H-Imidazole-5-Carboxamide
1H-Imidazole-5-carboxamide, N,N-dimethyl-1-(phenylmethyl)-
N,N-Dimethyl-1-(phenylmethyl)-1H-imidazole-5-carboxamide
Identifiers:
SMILES:
CN(C)C(=O)c1cncn1Cc1ccccc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 229.28 g/mol | CAS Common Chemistry |
| 229.283 g/mol | RDKit | |
| 229.1215121 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 38.13 Ų | RDKit |
| LogP | 1.6332000000000002 | RDKit |
| Molar Refractivity | 65.78850000000004 | RDKit |
