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Atomoxetine
CAS: 83015-26-3 | C17H21NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83015-26-3
Molecular Formula:
C17H21NO
Molecular Mass:
255.36 g/mol
Names and Synonyms:
Atomoxetine
Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, (γR)-
Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, (R)-
(γR)-N-Methyl-γ-(2-methylphenoxy)benzenepropanamine
Tomoxetine
(-)-Tomoxetine
Atomoxetine
(R)-Tomoxetine
(R)-Atomoxetine
Identifiers:
SMILES:
CNCC[C@@H](Oc1ccccc1C)c1ccccc1
InChI:
InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/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 | 255.36 g/mol | CAS Common Chemistry |
| 255.361 g/mol | RDKit | |
| 255.162314292 g/mol | RDKit | |
| Canonical SMILES | O(C=1C=CC=CC1C)C(C=2C=CC=CC2)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO/c1-14-8-6-7-11-16(14)19-17(12-13-18-2)15-9-4-3-5-10-15/h3-11,17-18H,12-13H2,1-2H3/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VHGCDTVCOLNTBX-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | Atomoxetine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| LogP | 3.7246200000000034 | RDKit |
| Molar Refractivity | 79.53370000000005 | RDKit |
