Amitriptyline
Properties
- Molecular formula
- C20H23N
- Molar mass
- 277.41 g/mol
- Exact mass
- 277.1830 Da
- Melting point
- 196.5 °C
- Boiling point
- 195–205 °C
- pKa
- 8.2, 9.49
- Water solubility
- 9.71 mg/L (24 °C)
- logP
- 4.17Crippen estimate
- Polar surface area
- 3.2 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 3
Hazards
Danger
- H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled44.3% of notifiers
- H301 Toxic if swallowed44.3% of notifiers
- H302 Harmful if swallowed54.3% of notifiers
- H311 Toxic in contact with skin44.3% of notifiers
- H318 Causes serious eye damage44.3% of notifiers
- H331 Toxic if inhaled44.3% of notifiers
- H361 Suspected of damaging fertility or the unborn child44.3% of notifiers
- H410 Very toxic to aquatic life with long lasting effects44.3% of notifiers
Aggregated from 70 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P203, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P361+P364, P391, P403+P233, P405, P501
Identifiers
CAS number
50-48-6SMILES
CN(C)CCC=C1c2ccccc2CCc2ccccc21InChIKey
KRMDCWKBEZIMAB-UHFFFAOYSA-NInChI
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,7,13-15H2,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
19 names · show all
- 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
- 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
Work with Amitriptyline
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Doxepin hydrochloride1229-29-463 % similar
Cyclobenzaprine hydrochloride6202-23-962 % similar
Melitracen hydrochloride10563-70-957 % similar
Nortriptyline hydrochloride894-71-354 % similar
Chlorprothixene113-59-751 % similar
Olopatadine113806-05-649 % similar
Chlorprothixene hydrochloride6469-93-848 % similar
Olopatadine hydrochloride140462-76-647 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.