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Amitriptyline
CAS: 50-48-6 | C20H23N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-48-6
Molecular Formula:
C20H23N
Molecular Mass:
277.41 g/mol
Names and Synonyms:
Amitriptyline
1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-
5H-Dibenzo[a,d]cycloheptene-Δ5,γ-propylamine, 10,11-dihydro-N,N-dimethyl-
3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine
Amitriptyline
Damilen
5-(3′-Dimethylaminopropylidene)-dibenzo-[a,d][1,4]-cycloheptadiene
5-(3-Dimethylaminopropylidene)-5H-dibenzo[a,d]-10,11-dihydrocycloheptene
5-(γ-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo[a,d]cycloheptene
Proheptadiene
Flavyl
5-(γ-Dimethylaminopropylidene)-5H-dibenzo(a,d)(1,4)cycloheptadiene
Amitriptylin
Seroten
Triptisol
Damitriptyline
Triptanol
Adepress
MK 230
N 750
Amitriprolidine
Identifiers:
SMILES:
CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChI:
InChI=1S/C20H23N/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
Key Properties
Boiling Point
195-205 °C
CAS Common Chemistry
Melting Point
196.5 °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 | 277.41 g/mol | CAS Common Chemistry |
| 277.411 g/mol | RDKit | |
| 277.183049736 g/mol | RDKit | |
| Boiling Point | 195-205 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C(=CCCN(C)C)C=3C=CC=CC3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H23N/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 | CAS Common Chemistry |
| InChI Key | InChIKey=KRMDCWKBEZIMAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196.5 °C | CAS Common Chemistry |
| Name | Amitriptyline | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 4.168600000000003 | RDKit |
| Molar Refractivity | 90.54200000000006 | RDKit |
