2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile

C13H26N2S — CID 107754893

IUPAC2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
SMILESCCCCCSCCCC(C#N)(CC)NC
InChIInChI=1S/C13H26N2S/c1-4-6-7-10-16-11-8-9-13(5-2,12-14)15-3/h15H,4-11H2,1-3H3
InChIKeyWMNOAYPEPYPVGM-UHFFFAOYSA-N
MW242.43 g/mol
LogP3.58
Rot. Bonds10

About 2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile

2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile (PubChem CID 107754893) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is 2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
PubChem CID107754893
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC Name2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
SMILESCCCCCSCCCC(C#N)(CC)NC
InChIInChI=1S/C13H26N2S/c1-4-6-7-10-16-11-8-9-13(5-2,12-14)15-3/h15H,4-11H2,1-3H3
InChIKeyWMNOAYPEPYPVGM-UHFFFAOYSA-N
XLogP3.58
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile
CID 106805009
5-(2,3-dihydroxypropylsulfanyl)-2-ethyl-2-(methylamino)pentanenitrile
CID 106805479
2-ethyl-2-(methylamino)-5-[methyl(pentyl)amino]pentanenitrile
CID 106803016
2-methyl-2-(methylamino)-6-pentylsulfanylhexanenitrile
CID 107754927
2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile
CID 106805061
5-(dipropylamino)-2-ethyl-2-(methylamino)pentanenitrile
CID 106802895
2-ethyl-2-(methylamino)butanenitrile
CID 43115036
2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile
CID 107755114
2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile
CID 106805056
2-ethyl-2-(methylamino)-5-(oxan-4-ylsulfanyl)pentanenitrile
CID 106805384
5-[butan-2-yl(butyl)amino]-2-ethyl-2-(methylamino)pentanenitrile
CID 106803413
2-ethyl-2-(ethylamino)-5-(2-methoxyethylsulfanyl)pentanenitrile
CID 106805031

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile?
The IUPAC name of 2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile (CID 107754893) is 2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile.
What is the SMILES notation for 2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile?
The canonical SMILES for 2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile is CCCCCSCCCC(C#N)(CC)NC.
What is the InChIKey of 2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile?
The InChIKey is WMNOAYPEPYPVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-4-6-7-10-16-11-8-9-13(5-2,12-14)15-3/h15H,4-11H2,1-3H3.
What are the key properties of 2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile?
2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile has a molecular weight of 242.43 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile is sourced from PubChem (CID 107754893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).