N-Ethylaniline

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

What is the N-Ethylaniline?

The molecule N-Ethylaniline presents a molecular formula of C8H11N and its IUPAC name is n-ethylaniline.

N-Ethylaniline is an organic compound with the chemical formula C6H5C2H5NH2. It is a clear liquid with a strong amine-like odor. It is used as a building block for the synthesis of other organic compounds and as a solvent..

3D structure

Cartesian coordinates

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

2D drawing

 

N-Ethylaniline OJGMBLNIHDZDGS-UHFFFAOYSA-N chemical compound 2D structure molecule svg
N-Ethylaniline

 

Molecule descriptors

 
IUPAC namen-ethylaniline
InChI codeInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChI KeyOJGMBLNIHDZDGS-UHFFFAOYSA-N
SMILESN(c1ccccc1)CC

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.

Reference codes for other databases

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

Physico-Chemical properties

IUPAC namen-ethylaniline
Molecular formulaC8H11N
Molecular weight121.18
Melting point (ºC)-63
Boiling point (ºC)205
Density (g/cm3)0.963
Molar refractivity40.55
LogP2.2
Topological polar surface area50.2

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.