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Amitriptyline Hydrochloride
CAS: 549-18-8 | C20H24ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
549-18-8
Molecular Formula:
C20H24ClN
Molecular Weight:
313.872 g/mol
Names and Synonyms:
Amitriptyline Hydrochloride
[3-(10,11-Dihydro-dibenzo[a,d]cyclohepten-5-ylidene)-propyl]-dimethyl-amine; hydrochloride
ADT
Amil 25
Amitid
Sylvemid
Deprex
Ro 4-1575
Amitril
Euplit
Sarotena
Amyzol
Lantron
Tryptanol
Adepril
Enafon
Teperin
Pinsanu
Trytomer
Syneudon
Vanatrip
Elatrolet
Redomex
Trepiline
Tripta
Elatrol
Novoprotect
Amiplin
Amilit
Tridep
Trynol
Tryptal
Anapsique
Amyline
Etravil
Tryptine
Amitrip
Pinsaun
Saroten Retard
Amicen
Larozyl
Apo-Amitriptyline
Amiprin
Endep
Amilent
Miketorin
Domical
Triptizol
Noriline
Uxen
Amineurin
Elavil
NIH 10794
Sarotex
Laroxyl
Lentizol
Amitriptyline chloride
Damilen hydrochloride
Saroten
Tryptizol
5-(3-Dimethylaminopropylidene)dibenzo[a,d][1,4]cycloheptadiene hydrochloride
10,11-Dihydro-N,N-dimethyl-5H-dibenzo[a,d]cycloheptene-Δ5,γ-propylamine hydrochloride
Amitriptyline hydrochloride
1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride
5H-Dibenzo[a,d]cycloheptene-Δ5,γ-propylamine, 10,11-dihydro-N,N-dimethyl-, hydrochloride
1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride (1:1)
Identifiers:
SMILES:
CN(C)CCC=C1c2ccccc2CCc2ccccc21.Cl
InChI:
InChI=1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-12H,7,13-15H2,1-2H3;1H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 313.87 g/mol | Legacy Database |
| cas-canonical-smile | Cl.C=1C=CC2=C(C1)C(=CCCN(C)C)C=3C=CC=CC3CC2 None | Legacy Database |
| cas-inchi | InChI=1S/C20H23N.ClH/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;/h3-6,8-12H,7,13-15H2,1-2H3;1H None | Legacy Database |
| cas-inchi-key | InChIKey=KFYRPLNVJVHZGT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 196-197 °C None | Legacy Database |
| cas-name | Amitriptyline hydrochloride None | Legacy Database |
| LogP | 4.590400000000005 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 313.872 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 313.159727448 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 22 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 97.79000000000005 | RDKit |
