3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile

C11H22N2O2S — CID 103734410

IUPAC3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile
SMILESCC(C)N(CCC#N)CCS(=O)(=O)C(C)C
InChIInChI=1S/C11H22N2O2S/c1-10(2)13(7-5-6-12)8-9-16(14,15)11(3)4/h10-11H,5,7-9H2,1-4H3
InChIKeyNEIKKFXSOJEVDH-UHFFFAOYSA-N
MW246.38 g/mol
LogP1.43
Rot. Bonds7

About 3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile

3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile (PubChem CID 103734410) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile
PubChem CID103734410
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile
SMILESCC(C)N(CCC#N)CCS(=O)(=O)C(C)C
InChIInChI=1S/C11H22N2O2S/c1-10(2)13(7-5-6-12)8-9-16(14,15)11(3)4/h10-11H,5,7-9H2,1-4H3
InChIKeyNEIKKFXSOJEVDH-UHFFFAOYSA-N
XLogP1.43
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
3-[3-oxobutyl(propan-2-yl)amino]propanenitrile
CID 62036972
3-[2-oxopropyl(propan-2-yl)amino]propanenitrile
CID 62036211
3-[3-methylbut-3-enyl(propan-2-yl)amino]propanenitrile
CID 114449032
3-[6-chlorohexyl(propan-2-yl)amino]propanenitrile
CID 62229326
6-[2-cyanoethyl(propan-2-yl)amino]-2,2-dimethylhexanenitrile
CID 106709737
5-[pentyl(propan-2-yl)amino]pentanenitrile
CID 55208074
N-(2-chloroethyl)-N-(2-propan-2-ylsulfonylethyl)pentan-3-amine
CID 106730934
3-[[2-(4-bromophenyl)-2-oxoethyl]-propan-2-ylamino]propanenitrile
CID 62036209
3-[[2-oxo-2-(4-propan-2-ylphenyl)ethyl]-propan-2-ylamino]propanenitrile
CID 62035638
dipotassium;3-(dimethylamino)propanenitrile;sulfate
CID 174389046
4-[[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]methyl]aniline
CID 106725915

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile?
The IUPAC name of 3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile (CID 103734410) is 3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile.
What is the SMILES notation for 3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile?
The canonical SMILES for 3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile is CC(C)N(CCC#N)CCS(=O)(=O)C(C)C.
What is the InChIKey of 3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile?
The InChIKey is NEIKKFXSOJEVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-10(2)13(7-5-6-12)8-9-16(14,15)11(3)4/h10-11H,5,7-9H2,1-4H3.
What are the key properties of 3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile?
3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile has a molecular weight of 246.38 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile is sourced from PubChem (CID 103734410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).