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Diclofensine
CAS: 67165-56-4 | C17H17Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67165-56-4
Molecular Formula:
C17H17Cl2NO
Molecular Mass:
322.23 g/mol
Names and Synonyms:
Diclofensine
Isoquinoline, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methyl-
Isoquinoline, 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methyl-, (±)-
4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-7-methoxy-2-methylisoquinoline
Ro 8-4650
Diclofensine
Identifiers:
SMILES:
COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1
InChI:
InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3
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 | 322.23 g/mol | CAS Common Chemistry |
| 322.235 g/mol | RDKit | |
| 321.068719524 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)C2C3=CC=C(OC)C=C3CN(C)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H17Cl2NO/c1-20-9-12-7-13(21-2)4-5-14(12)15(10-20)11-3-6-16(18)17(19)8-11/h3-8,15H,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZJDCGVDEEHWEIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diclofensine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| LogP | 4.579300000000004 | RDKit |
| Molar Refractivity | 87.63300000000004 | RDKit |
