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Antazoline
CAS: 91-75-8 | C17H19N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
91-75-8
Molecular Formula:
C17H19N3
Molecular Mass:
265.36 g/mol
Names and Synonyms:
Antazoline
1H-Imidazole-2-methanamine, 4,5-dihydro-N-phenyl-N-(phenylmethyl)-
2-Imidazoline, 2-[(N-benzylanilino)methyl]-
4,5-Dihydro-N-phenyl-N-(phenylmethyl)-1H-imidazole-2-methanamine
Allergan A
Antazoline
Antistine
2-[(N-Benzylanilino)methyl]-2-imidazoline
Phenazoline
Analergine
Identifiers:
SMILES:
c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
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)
Key Properties
Melting Point
120-122 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 265.36 g/mol | CAS Common Chemistry |
| 265.157897608 g/mol | RDKit | |
| 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 |
| LogP | 2.6949000000000014 | RDKit |
| Molar Refractivity | 84.23870000000005 | RDKit |
