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Cyproheptadine
CAS: 129-03-3 | C21H21N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
129-03-3
Molecular Formula:
C21H21N
Molecular Mass:
287.41 g/mol
Names and Synonyms:
Cyproheptadine
Piperidine, 4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-1-methyl-
4-(5H-Dibenzo[a,d]cyclohepten-5-ylidene)-1-methylpiperidine
Cyproheptadine
1-Methyl-4-(5H-dibenzo[a,d]cycloheptenylidene)piperidine
Periactinol
1-Methyl-4-(dibenzo[a,e]cycloheptatrien-5-ylidene)piperidine
Cycloheptadine
Identifiers:
SMILES:
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
InChI:
InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
Key Properties
Melting Point
112.3-113.3 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 | 287.41 g/mol | CAS Common Chemistry |
| 287.4060000000001 g/mol | RDKit | |
| 287.167399672 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC=3C=CC=CC3C2=C4CCN(C)CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JJCFRYNCJDLXIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112.3-113.3 °C | CAS Common Chemistry |
| Name | Cyproheptadine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 4.697900000000004 | RDKit |
| Molar Refractivity | 94.56500000000005 | RDKit |
