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N-Methyldesloratadine
CAS: 38092-89-6 | C20H21ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38092-89-6
Molecular Formula:
C20H21ClN2
Molecular Mass:
324.86 g/mol
Names and Synonyms:
N-Methyldesloratadine
5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(1-methyl-4-piperidinylidene)-
8-Chloro-6,11-dihydro-11-(1-methyl-4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
N-Methyldesloratadine
Identifiers:
SMILES:
CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChI:
InChI=1S/C20H21ClN2/c1-23-11-8-14(9-12-23)19-18-7-6-17(21)13-16(18)5-4-15-3-2-10-22-20(15)19/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
Key Properties
Melting Point
116-119 °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 | 324.86 g/mol | CAS Common Chemistry |
| 324.8550000000001 g/mol | RDKit | |
| 324.139326352 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC2=C(C1)CCC=3C=CC=NC3C2=C4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H21ClN2/c1-23-11-8-14(9-12-23)19-18-7-6-17(21)13-16(18)5-4-15-3-2-10-22-20(15)19/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VLXSCTINYKDTKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116-119 °C | CAS Common Chemistry |
| Name | N-Methyldesloratadine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 16.130000000000003 Ų | RDKit |
| LogP | 4.361100000000004 | RDKit |
| Molar Refractivity | 95.85000000000005 | RDKit |
