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Clomipramine
CAS: 303-49-1 | C19H23ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
303-49-1
Molecular Formula:
C19H23ClN2
Molecular Mass:
314.86 g/mol
Names and Synonyms:
Clomipramine
5H-Dibenz[b,f]azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl-
5H-Dibenz[b,f]azepine, 3-chloro-5-[3-(dimethylamino)propyl]-10,11-dihydro-
3-Chloro-10,11-dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine
Chlorimipramine
3-Chloro-5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine
Clomipramine
G 34586
NSC 169865
Anapramine
Clomicalm
Identifiers:
SMILES:
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChI:
InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
Key Properties
Boiling Point
160-170 °C
CAS Common Chemistry
Melting Point
189.5 °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 | 314.86 g/mol | CAS Common Chemistry |
| 314.154976416 g/mol | RDKit | |
| Boiling Point | 160-170 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C2C(=C1)N(C=3C=CC=CC3CC2)CCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDLIGKIOYRNHDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189.5 °C | CAS Common Chemistry |
| Name | Clomipramine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| LogP | 4.528400000000004 | RDKit |
| Molar Refractivity | 95.47900000000006 | RDKit |
