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Molecule
Antazoline
CAS: 91-75-8 · C17H19N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-75-8
- Molecular Formula
- C17H19N3
- Molecular Mass
- 265.36 g/mol
Identifiers
CAS Registry Number
91-75-8
SMILES
c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
InChI Key
REYFJDPCWQRWAA-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N3/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)
Names and Synonyms
- Antazoline Synonym
- 1H-Imidazole-2-methanamine, 4,5-dihydro-N-phenyl-N-(phenylmethyl)- Synonym
- 2-Imidazoline, 2-[(N-benzylanilino)methyl]- Synonym
- 4,5-Dihydro-N-phenyl-N-(phenylmethyl)-1H-imidazole-2-methanamine Synonym
- Allergan A Synonym
- Antazoline Synonym
- Antistine Synonym
- 2-[(N-Benzylanilino)methyl]-2-imidazoline Synonym
- Phenazoline Synonym
- Analergine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.36 g/mol | CAS Common Chemistry |
| Canonical SMILES | N1=C(NCC1)CN(C=2C=CC=CC2)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N3/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) | CAS Common Chemistry |
| InChI Key | InChIKey=REYFJDPCWQRWAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 120-122 °C | CAS Common Chemistry |
| Name | Antazoline | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 2.6949000000000014 | RDKit |
| 2.6949 | RDKit | |
| 2.62 | chempirical lib | |
| Molar Refractivity | 84.23870000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 265.157897608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 265.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H19N3.
