Back to Search
Molecule
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
Identifiers
CAS Registry Number
1229-29-4
SMILES
CN(C)CCC=C1c2ccccc2COc2ccccc21.Cl
InChI Key
MHNSPTUQQIYJOT-UHFFFAOYSA-N
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
Names and Synonyms
- Doxepin Hydrochloride Synonym
- Aponal Synonym
- Adapin Synonym
- Quitaxon Synonym
- Silenor Synonym
- Sinequin Synonym
- 1-Propanamine, 3-(dibenz[b,e]oxepin-11(6H)-ylidene)-N,N-dimethyl-, hydrochloride (1:1) Synonym
- Dibenz[b,e]oxepin-Δ11(6H),γ-propylamine, N,N-dimethyl-, hydrochloride Synonym
- 1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-, hydrochloride Synonym
- Dibenz[b,e]oxepin, 1-propanamine deriv. Synonym
- P 3693A Synonym
- Curatin Synonym
- N,N-Dimethyldibenz[b,e]oxepin-Δ11(6H),γ-propylamine hydrochloride Synonym
- Doxepin hydrochloride Synonym
- Doxepine hydrochloride Synonym
- Sinequan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.84 g/mol | CAS Common Chemistry |
| 315.844 g/mol | RDKit | |
| 315.841 g/mol | chempirical lib | |
| 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 |
| 12.24 Ų | chempirical lib | |
| LogP | 4.384200000000005 | RDKit |
| 4.3842 | RDKit | |
| 4.59 | chempirical lib | |
| Molar Refractivity | 94.71400000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 315.138992004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 315.84 g/mol. Edit any field — others recompute live.
