N,N-Dimethylacetamide

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

What is the N,N-Dimethylacetamide?

The molecule N,N-Dimethylacetamide presents a molecular formula of C4H9NO and its IUPAC name is n,n-dimethylacetamide.

N,N-Dimethylacetamide is a molecule with the chemical formula C4H9NO. It is a clear, colorless liquid with a slightly unpleasant odor. It is miscible with water and has a boiling point of 155°C..

N,N-Dimethylacetamide is used as a solvent in a variety of industrial and laboratory applications. It is also used as a reagent in the synthesis of other chemicals..

The molecule is fairly simple, consisting of a central carbon atom bonded to four other atoms – one nitrogen, two carbons, and one oxygen. The nitrogen atom has a lone pair of electrons, which gives the molecule a dipole moment. This makes the molecule polar, and as a result, it is soluble in water..

The boiling point of N,N-dimethylacetamide is relatively high for a molecule of its size, due to the dipole-dipole interactions between molecules. These interactions result in increased intermolecular forces, which require more energy to overcome when the liquid is heated..

N,N-Dimethylacetamide is a relatively stable molecule, but it can decompose into harmful chemicals if it is heated to high temperatures or exposed to strong acids or bases..

3D structure

Cartesian coordinates

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

2D drawing

 

N,N-Dimethylacetamide FXHOOIRPVKKKFG-UHFFFAOYSA-N chemical compound 2D structure molecule svg
N,N-Dimethylacetamide

 

Molecule descriptors

 
IUPAC namen,n-dimethylacetamide
InChI codeInChI=1S/C14H28/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-14/h14H,2-13H2,1H3
InChI KeyFXHOOIRPVKKKFG-UHFFFAOYSA-N
SMILESC(=O)(N(C)C)C

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,n-dimethylacetamide
Molecular formulaC4H9NO
Molecular weight87.1204
Melting point (ºC)-20
Boiling point (ºC)166
Density (g/cm3)0.940
Molar refractivity24.44
LogP0.1
Topological polar surface area-

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.