3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile

C11H22N2S — CID 115647789

IUPAC3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile
SMILESCCSCCN(CCC#N)CC(C)C
InChIInChI=1S/C11H22N2S/c1-4-14-9-8-13(7-5-6-12)10-11(2)3/h11H,4-5,7-10H2,1-3H3
InChIKeyVXJJRXUGOSVHPH-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.61
Rot. Bonds8

About 3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile

3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile (PubChem CID 115647789) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile
PubChem CID115647789
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile
SMILESCCSCCN(CCC#N)CC(C)C
InChIInChI=1S/C11H22N2S/c1-4-14-9-8-13(7-5-6-12)10-11(2)3/h11H,4-5,7-10H2,1-3H3
InChIKeyVXJJRXUGOSVHPH-UHFFFAOYSA-N
XLogP2.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-cyanoethyl(2-methylpropyl)amino]pentanenitrile
CID 55028946
3-[dodecyl(2-methylpropyl)amino]propanenitrile
CID 63517908
3-[2-methylpropyl(octyl)amino]propanenitrile
CID 63516603
3-[3-ethylsulfonylpropyl(2-methylpropyl)amino]propanenitrile
CID 65092853
ethane;3-ethylsulfanylpropanenitrile
CID 142187539
3-[2-ethylsulfanylethyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 104863480
3-[2-[(2-methylpropan-2-yl)oxy]ethyl-(2-methylpropyl)amino]propanenitrile
CID 112692573
3-[2-methylpropyl(4-oxopentyl)amino]propanenitrile
CID 62052627
3-[2-(4-methylpiperazin-1-yl)ethyl-(2-methylpropyl)amino]propanenitrile
CID 82892301
3-[2-cyanoethyl(2-methylpropyl)amino]-2,2-dimethylpropanoic acid
CID 79623580
2-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367843
3-[2-methylpropyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900625

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile (CID 115647789) is 3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile is CCSCCN(CCC#N)CC(C)C.
What is the InChIKey of 3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile?
The InChIKey is VXJJRXUGOSVHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-4-14-9-8-13(7-5-6-12)10-11(2)3/h11H,4-5,7-10H2,1-3H3.
What are the key properties of 3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile?
3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile has a molecular weight of 214.38 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethylsulfanylethyl(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 115647789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).