Atomoxetine

C₁₇H₂₁NOCAS 83015-26-3255.36 g/mol

Open in Covalent MOL file

Ether Secondary amine

Properties

Molecular formula: C₁₇H₂₁NO
Molar mass: 255.36 g/mol
Exact mass: 255.1623 Da
pKa: 10.1
logP: 3.72Crippen estimate
Polar surface area: 21.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 6
Stereocentres: Rin SMILES atom order

Hazards

Danger

H301+H331 Toxic if swallowed or if inhaled33.3% of notifiers
H301 Toxic if swallowed100% of notifiers
H318 Causes serious eye damage66.7% of notifiers
H331 Toxic if inhaled100% of notifiers
H361 Suspected of damaging fertility or the unborn child66.7% of notifiers
H411 Toxic to aquatic life with long lasting effects66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P391, P403+P233, P405, P501

Identifiers

CAS number

83015-26-3

SMILES

CNCC[C@@H](Oc1ccccc1C)c1ccccc1

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names

Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, (γR)-
Benzenepropanamine, N-methyl-γ-(2-methylphenoxy)-, (R)-
(γR)-N-Methyl-γ-(2-methylphenoxy)benzenepropanamine
Tomoxetine
(-)-Tomoxetine
(R)-Tomoxetine
(R)-Atomoxetine

Work with Atomoxetine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Atomoxetine hydrochloride82248-59-7Salt

Similar compounds

Fluoxetine54910-89-353 % similar (-)-Fluoxetine hydrochloride114247-09-550 % similar N-Methyl-γ-phenylbenzenepropanamine28075-29-850 % similar Reconcile56296-78-750 % similar Reconcile59333-67-450 % similar 3-(Methylamino)-1-phenyl-1-propanol42142-52-946 % similar Duloxetine116539-59-444 % similar (R)-Duloxetine116539-60-744 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Methoxy-alpha-methyl-N-(phenylmethyl)benzeneethanamine43229-65-8 Diphenhydramine58-73-1 (S)-(-)-2-Amino-3-methyl-1,1-diphenyl-1-butanol78603-95-9 (R)-(+)-2-Amino-3-methyl-1,1-diphenyl-1-butanol86695-06-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook