A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 4-Hydroxyatomoxetine are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 4-Hydroxyatomoxetine?

The molecule 4-Hydroxyatomoxetine presents a molecular formula of C17H21NO2 and its IUPAC name is 3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenol.

4-Hydroxyatomoxetine (4-OH-ATX) is a potent and selective norepinephrine reuptake inhibitor that is being investigated as a treatment for attention-deficit/hyperactivity disorder (ADHD). 4-OH-ATX was found to be equipotent to atomoxetine (ATX) in vitro and in vivo. However, 4-OH-ATX is metabolized more slowly, resulting in higher and more prolonged levels of norepinephrine in the brain. This may result in improved clinical efficacy and/or a more favorable side effect profile. 4-OH-ATX is currently in clinical trials and has not yet been approved by the US Food and Drug Administration..

3D structure

Cartesian coordinates

Geometry of 4-Hydroxyatomoxetine in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing


4-Hydroxyatomoxetine PPXQPRLGNSJNJM-QGZVFWFLSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC name3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenol
InChI codeInChI=1S/C17H21NO2/c1-13-12-15(19)8-9-16(13)20-17(10-11-18-2)14-6-4-3-5-7-14/h3-9,12,17-19H,10-11H2,1-2H3/t17-/m1/s1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (-)-Phenol, 3-methyl-4-((1R)-3-(methylamino)-1-phenylpropoxy)-
  • 3-Methyl-4-((R)-3-methylamino-1-phenyl-propoxy)-phenol
  • 4'-Hydroxy Atomoxetine
  • 4-Hydroxyatomoxetine
  • 435293-66-6
  • 6T2XYC0A9R
  • BDBM50150055
  • CS-0111940
  • HY-133116
  • Phenol, 3-methyl-4-((1R)-3-(methylamino)-1-phenylpropoxy)-
  • Phenol,3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]-
  • Q27265474

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC1553549
  • AKOS030240631
  • DTXSID00195869
  • CHEMBL361467
  • CHEBI:169767
  • SCHEMBL4623634

Physico-Chemical properties

IUPAC name3-methyl-4-[(1R)-3-(methylamino)-1-phenylpropoxy]phenol
Molecular formulaC17H21NO2
Molecular weight271.354
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity81.63
Topological polar surface area41.5

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.