[(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate?

The molecule [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate presents a molecular formula of C14H21NO2 and its IUPAC name is [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate.

The [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate molecule is a small organic molecule with a molecular weight of 221.36 g/mol. The molecule has a linear structure and is composed of a benzoate group and a dimethylamino group attached to a methyl group. The molecule is insoluble in water and has a melting point of 50-51 °C..

3D structure

Cartesian coordinates

Geometry of [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

[(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate FDMBBCOBEAVDAO-AWEZNQCLSA-N chemical compound 2D structure molecule svg
[(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate

 

Molecule descriptors

 
IUPAC name[(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate
InChI codeInChI=1S/C14H21NO2/c1-5-14(2,11-15(3)4)17-13(16)12-9-7-6-8-10-12/h6-10H,5,11H2,1-4H3/t14-/m0/s1
InChI KeyFDMBBCOBEAVDAO-AWEZNQCLSA-N
SMILESCC[C@@](C)(CN(C)C)OC(=O)c1ccccc1

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.

  • [(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC2034893
  • SCHEMBL81361

Physico-Chemical properties

IUPAC name[(2S)-1-(dimethylamino)-2-methylbutan-2-yl] benzoate
Molecular formulaC14H21NO2
Molecular weight235.322
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity69.50
LogP2.6
Topological polar surface area29.5

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.