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Duloxetine
CAS: 116539-59-4 | C18H19NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116539-59-4
Molecular Formula:
C18H19NOS
Molecular Mass:
297.42 g/mol
Names and Synonyms:
Duloxetine
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
Duloxetine
(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
Identifiers:
SMILES:
CNCC[C@H](Oc1cccc2ccccc12)c1cccs1
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
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 | 297.42 g/mol | CAS Common Chemistry |
| 297.423 g/mol | RDKit | |
| 297.11873522800005 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC=2C=CC=CC12)C(C=3SC=CC3)CCNC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=ZEUITGRIYCTCEM-KRWDZBQOSA-N | CAS Common Chemistry |
| Name | Duloxetine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| LogP | 4.630900000000003 | RDKit |
| Molar Refractivity | 90.17970000000005 | RDKit |
