Back to Search
Atipamezole
CAS: 104054-27-5 | C14H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104054-27-5
Molecular Formula:
C14H16N2
Molecular Mass:
212.30 g/mol
Names and Synonyms:
Atipamezole
1H-Imidazole, 5-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-
1H-Imidazole, 4-(2-ethyl-2,3-dihydro-1H-inden-2-yl)-
5-(2-Ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole
MPV 1248
Atipamezole
Identifiers:
SMILES:
CCC1(c2cnc[nH]2)Cc2ccccc2C1
InChI:
InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16)
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 | 212.30 g/mol | CAS Common Chemistry |
| 212.296 g/mol | RDKit | |
| 212.131348512 g/mol | RDKit | |
| Canonical SMILES | N1=CNC(=C1)C2(CC=3C=CC=CC3C2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H16N2/c1-2-14(13-9-15-10-16-13)7-11-5-3-4-6-12(11)8-14/h3-6,9-10H,2,7-8H2,1H3,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=HSWPZIDYAHLZDD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Atipamezole | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.856300000000001 | RDKit |
| Molar Refractivity | 64.40670000000003 | RDKit |
