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Molecule
Clomipramine
CAS: 303-49-1 · C19H23ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 303-49-1
- Molecular Formula
- C19H23ClN2
- Molecular Mass
- 314.86 g/mol
Identifiers
CAS Registry Number
303-49-1
SMILES
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
InChI Key
GDLIGKIOYRNHDA-UHFFFAOYSA-N
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
Names and Synonyms
- Clomipramine Synonym
- 5H-Dibenz[b,f]azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl- Synonym
- 5H-Dibenz[b,f]azepine, 3-chloro-5-[3-(dimethylamino)propyl]-10,11-dihydro- Synonym
- 3-Chloro-10,11-dihydro-N,N-dimethyl-5H-dibenz[b,f]azepine-5-propanamine Synonym
- Chlorimipramine Synonym
- 3-Chloro-5-[3-(dimethylamino)propyl]-10,11-dihydro-5H-dibenz[b,f]azepine Synonym
- Clomipramine Synonym
- G 34586 Synonym
- NSC 169865 Synonym
- Anapramine Synonym
- Clomicalm Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 314.86 g/mol | CAS Common Chemistry |
| 314.857 g/mol | chempirical lib | |
| 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 |
| 6.02 Ų | chempirical lib | |
| LogP | 4.528400000000004 | RDKit |
| 4.5284 | RDKit | |
| 4.63 | chempirical lib | |
| Molar Refractivity | 95.47900000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 314.154976416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 314.86 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H23ClN2.
