tert-butylamine

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

What is tert-butylamine?

The molecule tert-butylamine presents a molecular formula of C4H11N and its IUPAC name is 2-methylpropan-2-amine.

3D structure

Cartesian coordinates

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

2D drawing

 

tert-butylamine YBRBMKDOPFTVDT-UHFFFAOYSA-N chemical compound 2D structure molecule svg
tert-butylamine

 

Molecule descriptors

 
IUPAC nametert-butylamine
InChI codeInChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3
InChI KeyYBRBMKDOPFTVDT-UHFFFAOYSA-N
SMILESCC(C)(C)N

Physico-Chemical properties

IUPAC name2-methylpropan-2-amine
Molecular formulaC4H11N
Molecular weight73.14
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity
LogP0.3
Topological polar surface area26

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.