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Atomoxetine Hydrochloride
CAS: 82248-59-7 | C17H22ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82248-59-7
Molecular Formula:
C17H22ClNO
Molecular Mass:
291.82 g/mol
Names and Synonyms:
Atomoxetine Hydrochloride
Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, hydrochloride (1:1), (γR)-
Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, hydrochloride, (R)-
Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, hydrochloride, (γR)-
LY 139603
Tomoxetine hydrochloride
(R)-(-)-Tomoxetine hydrochloride
(R)-Tomoxetine hydrochloride
Atomoxetine hydrochloride
(R)-(-)-N-Methyl-3-[(2-methylphenyl)oxy]-3-phenyl-1-aminopropane hydrochloride
Strattera
(R)-N-Methyl-3-(2-methylphenoxy)-3-phenylpropylamine hydrochloride
Atemoxetine hydrochloride
(R)-N-Methyl-3-phenyl-3-(o-tolyloxy)propan-1-amine hydrochloride
Identifiers:
SMILES:
CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl
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
Key Properties
Melting Point
160-161 °C
CAS Common Chemistry
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 | 291.82 g/mol | CAS Common Chemistry |
| 291.82199999999995 g/mol | RDKit | |
| 291.138992004 g/mol | RDKit | |
| 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 |
| LogP | 4.146420000000004 | RDKit |
| Molar Refractivity | 86.78170000000004 | RDKit |
