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Molecule
Atipamezole
CAS: 104054-27-5 · C14H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 104054-27-5
- Molecular Formula
- C14H16N2
- Molecular Mass
- 212.30 g/mol
Identifiers
CAS Registry Number
104054-27-5
SMILES
CCC1(c2cnc[nH]2)Cc2ccccc2C1
InChI Key
HSWPZIDYAHLZDD-UHFFFAOYSA-N
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)
Names and Synonyms
- Atipamezole Common Name
- 1H-Imidazole, 5-(2-ethyl-2,3-dihydro-1H-inden-2-yl)- Synonym
- 1H-Imidazole, 4-(2-ethyl-2,3-dihydro-1H-inden-2-yl)- Synonym
- 5-(2-Ethyl-2,3-dihydro-1H-inden-2-yl)-1H-imidazole Synonym
- MPV 1248 Synonym
- Atipamezole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.30 g/mol | CAS Common Chemistry |
| 212.296 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 |
| 2.8563 | RDKit | |
| Molar Refractivity | 64.40670000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 212.131348512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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 = 212.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H16N2.
