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Molecule
Amitriptyline
CAS: 50-48-6 · C20H23N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-48-6
- Molecular Formula
- C20H23N
- Molecular Mass
- 277.41 g/mol
Identifiers
CAS Registry Number
50-48-6
SMILES
CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChI Key
KRMDCWKBEZIMAB-UHFFFAOYSA-N
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
Names and Synonyms
- Amitriptyline Common Name
- 1-Propanamine, 3-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl- Synonym
- 5H-Dibenzo[a,d]cycloheptene-Δ5,γ-propylamine, 10,11-dihydro-N,N-dimethyl- Synonym
- 3-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-ylidene)-N,N-dimethyl-1-propanamine Synonym
- Amitriptyline Synonym
- Damilen Synonym
- 5-(3′-Dimethylaminopropylidene)-dibenzo-[a,d][1,4]-cycloheptadiene Synonym
- 5-(3-Dimethylaminopropylidene)-5H-dibenzo[a,d]-10,11-dihydrocycloheptene Synonym
- 5-(γ-Dimethylaminopropylidene)-10,11-dihydro-5H-dibenzo[a,d]cycloheptene Synonym
- Proheptadiene Synonym
- Flavyl Synonym
- 5-(γ-Dimethylaminopropylidene)-5H-dibenzo(a,d)(1,4)cycloheptadiene Synonym
- Amitriptylin Synonym
- Seroten Synonym
- Triptisol Synonym
- Damitriptyline Synonym
- Triptanol Synonym
- Adepress Synonym
- MK 230 Synonym
- N 750 Synonym
- Amitriprolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.41 g/mol | CAS Common Chemistry |
| 277.411 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 4.168600000000003 | RDKit |
| 4.1686 | RDKit | |
| 4.45 | chempirical lib | |
| Molar Refractivity | 90.54200000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 277.183049736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 277.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H23N.
