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Molecule
Antazoline Hydrochloride
CAS: 2508-72-7 · C17H20ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2508-72-7
- Molecular Formula
- C17H20ClN3
- Molecular Mass
- 301.82 g/mol
Identifiers
CAS Registry Number
2508-72-7
SMILES
Cl.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChI Key
SWKDMSRRIBZZAY-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N3.ClH/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;/h1-10H,11-14H2,(H,18,19);1H
Names and Synonyms
- Antazoline Hydrochloride Common Name
- 1H-Imidazole-2-methanamine, 4,5-dihydro-N-phenyl-N-(phenylmethyl)-, hydrochloride (1:1) Synonym
- 1H-Imidazole-2-methanamine, 4,5-dihydro-N-phenyl-N-(phenylmethyl)-, monohydrochloride Synonym
- 2-Imidazoline, 2-[(N-benzylanilino)methyl]-, monohydrochloride Synonym
- Antazoline hydrochloride Synonym
- Antistine hydrochloride Synonym
- 2-(N-Benzylanilinomethyl)-2-imidazoline hydrochloride Synonym
- Phenazoline hydrochloride Synonym
- Antazoline chloride Synonym
- Antistina Synonym
- Antistin Synonym
- Antastan Synonym
- Histostab Synonym
- Antihistal Synonym
- Imidamine Synonym
- Azalone Synonym
- Antasten Synonym
- Dibistin Synonym
- 5512M Synonym
- Fenazolina Synonym
- Histazine Synonym
- Ben-a-hist Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.82 g/mol | CAS Common Chemistry |
| 301.821 g/mol | RDKit | |
| 301.818 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N1=C(NCC1)CN(C=2C=CC=CC2)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3.ClH/c1-3-7-15(8-4-1)13-20(14-17-18-11-12-19-17)16-9-5-2-6-10-16;/h1-10H,11-14H2,(H,18,19);1H | CAS Common Chemistry |
| InChI Key | InChIKey=SWKDMSRRIBZZAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-241 °C | CAS Common Chemistry |
| Name | Antazoline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 27.63 Ų | RDKit |
| 27.4 Ų | chempirical lib | |
| LogP | 3.1167000000000007 | RDKit |
| 3.1167 | RDKit | |
| Molar Refractivity | 91.48670000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 301.13457531999995 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 |
|---|
200 ppm
180
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20
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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.
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MW = 301.82 g/mol. Edit any field — others recompute live.
