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Molecule
Atomoxetine Hydrochloride
CAS: 82248-59-7 · C17H22ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82248-59-7
- Molecular Formula
- C17H22ClNO
- Molecular Mass
- 291.82 g/mol
Identifiers
CAS Registry Number
82248-59-7
SMILES
CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl
InChI Key
LUCXVPAZUDVVBT-UNTBIKODSA-N
InChI
InChI=1S/C17H21NO.ClH/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;1H/t17-;/m1./s1
Names and Synonyms
- Atomoxetine Hydrochloride Synonym
- Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, hydrochloride (1:1), (γR)- Synonym
- Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, hydrochloride, (R)- Synonym
- Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, hydrochloride, (γR)- Synonym
- LY 139603 Synonym
- Tomoxetine hydrochloride Synonym
- (R)-(-)-Tomoxetine hydrochloride Synonym
- (R)-Tomoxetine hydrochloride Synonym
- Atomoxetine hydrochloride Synonym
- (R)-(-)-N-Methyl-3-[(2-methylphenyl)oxy]-3-phenyl-1-aminopropane hydrochloride Synonym
- Strattera Synonym
- (R)-N-Methyl-3-(2-methylphenoxy)-3-phenylpropylamine hydrochloride Synonym
- Atemoxetine hydrochloride Synonym
- (R)-N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 291.82 g/mol | CAS Common Chemistry |
| 291.82199999999995 g/mol | RDKit | |
| 291.822 g/mol | RDKit | |
| 291.819 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C=1C=CC=CC1C)C(C=2C=CC=CC2)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO.ClH/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;1H/t17-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LUCXVPAZUDVVBT-UNTBIKODSA-N | CAS Common Chemistry |
| Melting Point | 160-161 °C | CAS Common Chemistry |
| Name | Atomoxetine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | 4.146420000000004 | RDKit |
| 4.1464 | RDKit | |
| 4.41 | chempirical lib | |
| Molar Refractivity | 86.78170000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 291.138992004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 291.82 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H22ClNO.
