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(±)-Tetrahydrozoline
CAS: 84-22-0 | C13H16N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
84-22-0
Molecular Formula:
C13H16N2
Molecular Mass:
200.29 g/mol
Names and Synonyms:
(±)-Tetrahydrozoline
1H-Imidazole, 4,5-dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-
2-Imidazoline, 2-(1,2,3,4-tetrahydro-1-naphthyl)-
4,5-Dihydro-2-(1,2,3,4-tetrahydro-1-naphthalenyl)-1H-imidazole
2-(1,2,3,4-Tetrahydro-1-naphthyl)-2-imidazoline
Tetrahydrozoline
Tetryzoline
Tetryzolin
dl-Tetrahydrozoline
(±)-Tetrahydrozoline
Ocuzolin
Tetryvil
2-(1,2,3,4-Tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
Identifiers:
SMILES:
c1ccc2c(c1)CCCC2C1=NCCN1
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)
Key Properties
Melting Point
117-119 °C @ Solvent: Heptane, Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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 | 200.29 g/mol | CAS Common Chemistry |
| 200.285 g/mol | RDKit | |
| 200.131348512 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 | RDKit |
