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(±)-Tetrahydrozoline
CAS: 84-22-0 | C13H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84-22-0
- Molecular Formula
- C13H16N2
- Molecular Mass
- 200.29 g/mol
Identifiers
CAS Registry Number
84-22-0
SMILES
c1ccc2c(c1)CCCC2C1=NCCN1
InChI Key
BYJAVTDNIXVSPW-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15)
Names and Synonyms
- (±)-Tetrahydrozoline Synonym
- 1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)- Synonym
- 2-Imidazoline, 2-(1,2,3,4-tetrahydro-1-naphthyl)- Synonym
- 4,5-Dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole Synonym
- 2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline Synonym
- Tetrahydrozoline Synonym
- Tetryzoline Synonym
- Tetryzolin Synonym
- dl-Tetrahydrozoline Synonym
- (±)-Tetrahydrozoline Synonym
- Ocuzolin Synonym
- Tetryvil Synonym
- 2-(1,2,3,4-Tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.29 g/mol | CAS Common Chemistry |
| 200.285 g/mol | RDKit | |
| Canonical SMILES | N1=C(NCC1)C2C=3C=CC=CC3CCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16N2/c1-2-6-11-10(4-1)5-3-7-12(11)13-14-8-9-15-13/h1-2,4,6,12H,3,5,7-9H2,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=BYJAVTDNIXVSPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-119 °C @ Solvent: Heptane, Ethanol | CAS Common Chemistry |
| Name | (±)-Tetrahydrozoline | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 24.39 Ų | RDKit |
| LogP | 2.1082 | RDKit |
| Molar Refractivity | 62.425700000000035 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 200.131348512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
Related
Related molecules
Other compounds with formula C13H16N2.
