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Molecule
Atomoxetine
CAS: 83015-26-3 · C17H21NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83015-26-3
- Molecular Formula
- C17H21NO
- Molecular Mass
- 255.36 g/mol
Identifiers
CAS Registry Number
83015-26-3
SMILES
CNCC[C@@H](Oc1ccccc1C)c1ccccc1
InChI Key
VHGCDTVCOLNTBX-QGZVFWFLSA-N
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
Names and Synonyms
- Atomoxetine Synonym
- Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, (γR)- Synonym
- Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, (R)- Synonym
- (γR)-N-Methyl-γ-(2-methylphenoxy)benzenepropanamine Synonym
- Tomoxetine Synonym
- (-)-Tomoxetine Synonym
- Atomoxetine Synonym
- (R)-Tomoxetine Synonym
- (R)-Atomoxetine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.36 g/mol | CAS Common Chemistry |
| 255.361 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 |
| 21.26 Ų | RDKit | |
| LogP | 3.7246200000000034 | RDKit |
| 3.7246 | RDKit | |
| 3.6 | chempirical lib | |
| Molar Refractivity | 79.53370000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 255.162314292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 255.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H21NO.
