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Molecule
Clomipramine Hydrochloride
CAS: 17321-77-6 · C19H24Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17321-77-6
- Molecular Formula
- C19H24Cl2N2
- Molecular Mass
- 351.32 g/mol
Identifiers
CAS Registry Number
17321-77-6
SMILES
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21.Cl
InChI Key
WIMWMKZEIBHDTH-UHFFFAOYSA-N
InChI
InChI=1S/C19H23ClN2.ClH/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;1H
Names and Synonyms
- Clomipramine Hydrochloride Synonym
- 5H-Dibenz[b,f]azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl-, hydrochloride (1:1) Synonym
- 5H-Dibenz[b,f]azepine, 3-chloro-5-[3-(dimethylamino)propyl]-10,11-dihydro-, monohydrochloride Synonym
- 5H-Dibenz[b,f]azepine-5-propanamine, 3-chloro-10,11-dihydro-N,N-dimethyl-, monohydrochloride Synonym
- 3-Chloro-5-(3-dimethylaminopropyl)-10,11-dihydro-5H-dibenz[b,f]azepine hydrochloride Synonym
- Chlorimipramine hydrochloride Synonym
- Anafranil Synonym
- 3-Chloroimipramine hydrochloride Synonym
- Anaphranil Synonym
- Chloroimipramine monohydrochloride Synonym
- Clomipramine hydrochloride Synonym
- Anatranil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.32 g/mol | CAS Common Chemistry |
| 351.32099999999997 g/mol | RDKit | |
| 351.321 g/mol | RDKit | |
| 351.315 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C2C(=C1)N(C=3C=CC=CC3CC2)CCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H23ClN2.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=WIMWMKZEIBHDTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-190 °C | CAS Common Chemistry |
| Name | Clomipramine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | 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 | 4.950200000000005 | RDKit |
| 4.9502 | RDKit | |
| 5.44 | chempirical lib | |
| Molar Refractivity | 102.72700000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 350.131654128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 351.32 g/mol. Edit any field — others recompute live.
