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Doxepin Hydrochloride
CAS: 1229-29-4 | C19H22ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1229-29-4
Molecular Formula:
C19H22ClNO
Molecular Mass:
315.84 g/mol
Names and Synonyms:
Doxepin Hydrochloride
Aponal
Adapin
Quitaxon
Silenor
Sinequin
1-Propanamine, 3-(dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-, hydrochloride (1:1)
Dibenz[b,e]oxepin-Δ11(6H),γ-propylamine, N,N-dimethyl-, hydrochloride
1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride
Dibenz[b,e]oxepin, 1-propanamine deriv.
P 3693A
Curatin
N,N-Dimethyldibenz[b,e]oxepin-Δ11(6H),γ-propylamine hydrochloride
Doxepin hydrochloride
Doxepine hydrochloride
Sinequan
Identifiers:
SMILES:
CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl
InChI:
InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H
Key Properties
Melting Point
184-186 °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 | 315.84 g/mol | CAS Common Chemistry |
| 315.844 g/mol | RDKit | |
| 315.138992004 g/mol | RDKit | |
| Canonical SMILES | Cl.O1C=2C=CC=CC2C(=CCCN(C)C)C=3C=CC=CC3C1 | CAS Common Chemistry |
| InChI | InChI=1S/C19H21NO.ClH/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19;/h3-6,8-12H,7,13-14H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MHNSPTUQQIYJOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 184-186 °C | CAS Common Chemistry |
| Name | Doxepin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| LogP | 4.384200000000005 | RDKit |
| Molar Refractivity | 94.71400000000004 | RDKit |
