5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile

C14H28N2S — CID 103702172

IUPAC5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile
SMILESCCC(CC)(CNCC(C)(C)CCC#N)SC
InChIInChI=1S/C14H28N2S/c1-6-14(7-2,17-5)12-16-11-13(3,4)9-8-10-15/h16H,6-9,11-12H2,1-5H3
InChIKeyHEOVBLKEQWTZBW-UHFFFAOYSA-N
MW256.46 g/mol
LogP3.83
Rot. Bonds9

About 5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile

5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile (PubChem CID 103702172) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile.

Molecular Properties

Compound Name5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile
PubChem CID103702172
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile
SMILESCCC(CC)(CNCC(C)(C)CCC#N)SC
InChIInChI=1S/C14H28N2S/c1-6-14(7-2,17-5)12-16-11-13(3,4)9-8-10-15/h16H,6-9,11-12H2,1-5H3
InChIKeyHEOVBLKEQWTZBW-UHFFFAOYSA-N
XLogP3.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-dimethylpentanenitrile
CID 115651171
4,4-dimethyl-5-[(2-methyl-3-methylsulfanylpropyl)amino]pentanenitrile
CID 115653859
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
CID 115653244
5-[2-[ethyl(propyl)amino]ethylamino]-4,4-dimethylpentanenitrile
CID 113247973
5-(cyclopropylmethylamino)-4,4-dimethylpentanenitrile
CID 115652002
4,4-dimethyl-5-(pent-3-ynylamino)pentanenitrile
CID 116642917
4,4-dimethyl-5-(4,4,4-trifluorobutylamino)pentanenitrile
CID 115664335
4,4-dimethyl-5-[(2-methyl-2-morpholin-4-ylpropyl)amino]pentanenitrile
CID 115651429
4,4-dimethyl-5-[(1-methylcyclopentyl)methylamino]pentanenitrile
CID 115653658
4,4-dimethyl-5-(5-methylhexylamino)pentanenitrile
CID 115654451
5-(5-methoxypentylamino)-4,4-dimethylpentanenitrile
CID 115653005
5-(2,2-dimethylbutylamino)pentanenitrile
CID 103699023

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile?
The IUPAC name of 5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile (CID 103702172) is 5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile.
What is the SMILES notation for 5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile?
The canonical SMILES for 5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile is CCC(CC)(CNCC(C)(C)CCC#N)SC.
What is the InChIKey of 5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile?
The InChIKey is HEOVBLKEQWTZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-6-14(7-2,17-5)12-16-11-13(3,4)9-8-10-15/h16H,6-9,11-12H2,1-5H3.
What are the key properties of 5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile?
5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile has a molecular weight of 256.46 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-2-methylsulfanylbutyl)amino]-4,4-dimethylpentanenitrile is sourced from PubChem (CID 103702172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).