Duloxetine

C₁₈H₁₉NOSCAS 116539-59-4297.42 g/mol

Open in Covalent MOL file

Ether Secondary amine

Properties

Molecular formula: C₁₈H₁₉NOS
Molar mass: 297.42 g/mol
Exact mass: 297.1187 Da
Flash point: 9.7 °C (closed cup)
logP: 4.63Crippen estimate
Polar surface area: 21.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

Hazards

Warning

H351 Suspected of causing cancer100% of notifiers
H361 Suspected of damaging fertility or the unborn child100% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P280, P318, P405, P501

Identifiers

CAS number

116539-59-4

SMILES

CNCC[C@H](Oc1cccc2ccccc12)c1cccs1

InChIKey

ZEUITGRIYCTCEM-KRWDZBQOSA-N

InChI

InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

2-Thiophenepropanamine, N-methyl-γ-(1-naphthalenyloxy)-, (γS)-
2-Thiophenepropanamine, N-methyl-γ-(1-naphthalenyloxy)-, (S)-
(γS)-N-Methyl-γ-(1-naphthalenyloxy)-2-thiophenepropanamine
LY 248686
(S)-Duloxetine
(S)-(+)-N-Methyl-3-(1-naphthyloxy)-3-(2-thienyl)propylamine
(S)-N-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propan-1-amine
(+)-Duloxetine
2-Thiophenepropanamine N-methyl-γ-(1-naphthalenyloxy)-, (γS)-
Ariclaim
Nodetrip
Xeristar

Work with Duloxetine

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 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.

(R)-Duloxetine116539-60-7Enantiomer Duloxetine hydrochloride136434-34-9Salt

Similar compounds

(S)-(+)-N,N-Dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine132335-46-769 % similar (S)-(+)-N,N-Dimethyl-3-(1-naphthalenyloxy)-3-(2-thienyl)propanamine oxalate132335-47-858 % similar (αS)-α-[2-(Methylamino)ethyl]-2-thiophenemethanol116539-55-048 % similar Atomoxetine83015-26-344 % similar Atomoxetine hydrochloride82248-59-742 % similar N-Methyl-1-naphthalenemethanamine14489-75-938 % similar 1-Ethoxynaphthalene5328-01-838 % similar N-Methyl-N-naphthylmethylamine hydrochloride65473-13-436 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-[3-(Methylamino)-1-(2-thienyl)propyl]-1-naphthalenol949095-98-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook