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Amitriptyline Hydrochloride
CAS: 549-18-8 | C20H24ClN
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
549-18-8
Molecular Formula:
C20H24ClN
Molecular Mass:
313.87 g/mol
Names and Synonyms:
Amitriptyline Hydrochloride
1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-, hydrochloride (1:1)
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
Amitriptyline hydrochloride
10,11-Dihydro-N,N-dimethyl-5H-dibenzo[a,d]cycloheptene-Δ5,γ-propylamine hydrochloride
5-(3-Dimethylaminopropylidene)dibenzo[a,d][1,4]cycloheptadiene hydrochloride
Tryptizol
Saroten
Damilen hydrochloride
Amitriptyline chloride
Lentizol
Laroxyl
Sarotex
NIH 10794
Elavil
Amineurin
Uxen
Noriline
Triptizol
Domical
Miketorin
Amilent
Endep
Amiprin
Apo-Amitriptyline
Larozyl
Amicen
Saroten Retard
Pinsaun
Amitrip
Tryptine
Etravil
Amyline
Anapsique
Tryptal
Trynol
Tridep
Amilit
Amiplin
Novoprotect
Elatrol
Tripta
Trepiline
Redomex
Elatrolet
Vanatrip
Syneudon
Trytomer
Pinsanu
Teperin
Enafon
Adepril
Tryptanol
Lantron
Amyzol
Sarotena
Euplit
Amitril
Ro 4-1575
Deprex
Sylvemid
Amitid
Amil 25
ADT
[3-(10,11-Dihydro-dibenzo[a,d]cyclohepten-5-ylidene)-propyl]-dimethyl-amine; hydrochloride
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
Key Properties
Melting Point
196-197 °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 | 313.87 g/mol | CAS Common Chemistry |
| 313.872 g/mol | RDKit | |
| 313.159727448 g/mol | RDKit | |
| Canonical SMILES | Cl.C=1C=CC2=C(C1)C(=CCCN(C)C)C=3C=CC=CC3CC2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=KFYRPLNVJVHZGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-197 °C | CAS Common Chemistry |
| Name | Amitriptyline hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 4.590400000000005 | RDKit |
| Molar Refractivity | 97.79000000000005 | RDKit |
