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Molecule
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
Identifiers
CAS Registry Number
38092-89-6
SMILES
CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChI Key
VLXSCTINYKDTKR-UHFFFAOYSA-N
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
Names and Synonyms
- N-Methyldesloratadine Synonym
- 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(1-methyl-4-piperidinylidene)- Synonym
- 8-Chloro-6,11-dihydro-11-(1-methyl-4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine Synonym
- N-Methyldesloratadine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.86 g/mol | CAS Common Chemistry |
| 324.8550000000001 g/mol | RDKit | |
| 324.855 g/mol | RDKit | |
| 324.852 g/mol | chempirical lib | |
| 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 |
| 16.13 Ų | RDKit | |
| 15.37 Ų | chempirical lib | |
| LogP | 4.361100000000004 | RDKit |
| 4.3611 | RDKit | |
| 4.47 | chempirical lib | |
| Molar Refractivity | 95.85000000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 324.139326352 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 |
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200 ppm
180
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20
0 ppm
| 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 = 324.86 g/mol. Edit any field — others recompute live.
