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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 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.

External Resources

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

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