2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile

C15H30N2S — CID 107755114

IUPAC2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCSCCC(C)C
InChIInChI=1S/C15H30N2S/c1-5-10-17-15(6-2,13-16)9-7-11-18-12-8-14(3)4/h14,17H,5-12H2,1-4H3
InChIKeyFVYVVUSRAVTJDM-UHFFFAOYSA-N
MW270.49 g/mol
LogP4.22
Rot. Bonds11

About 2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile

2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile (PubChem CID 107755114) has the molecular formula C15H30N2S and a molecular weight of 270.49 g/mol. Its IUPAC name is 2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile
PubChem CID107755114
Molecular FormulaC15H30N2S
Molecular Weight270.49 g/mol
Exact Mass270.21
IUPAC Name2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile
SMILESCCCNC(C#N)(CC)CCCSCCC(C)C
InChIInChI=1S/C15H30N2S/c1-5-10-17-15(6-2,13-16)9-7-11-18-12-8-14(3)4/h14,17H,5-12H2,1-4H3
InChIKeyFVYVVUSRAVTJDM-UHFFFAOYSA-N
XLogP4.22
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.49
LogP ≤ 54.22
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-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile
CID 106805061
2-ethyl-5-[methyl(3-methylbutyl)amino]-2-(propylamino)pentanenitrile
CID 106803371
2-ethyl-5-[methyl(2-methylpropyl)amino]-2-(propylamino)pentanenitrile
CID 106802943
5-cyclohexylsulfanyl-2-ethyl-2-(propylamino)pentanenitrile
CID 106805261
2-ethyl-2-(methylamino)-5-(2-methylpropylsulfanyl)pentanenitrile
CID 106805009
2-ethyl-2-(methylamino)-5-pentylsulfanylpentanenitrile
CID 107754893
2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propan-2-ylamino)pentanenitrile
CID 106805056
2-ethyl-2-(ethylamino)-5-(2-methoxyethylsulfanyl)pentanenitrile
CID 106805031
2-ethyl-5-(2-methylbutan-2-yloxy)-2-(propylamino)pentanenitrile
CID 106804355
2-ethyl-5-heptoxy-2-(propylamino)pentanenitrile
CID 106804327
2-ethyl-5-octoxy-2-(propylamino)pentanenitrile
CID 106804306
2-ethyl-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(propylamino)pentanenitrile
CID 106805366

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile (CID 107755114) is 2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile is CCCNC(C#N)(CC)CCCSCCC(C)C.
What is the InChIKey of 2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile?
The InChIKey is FVYVVUSRAVTJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2S/c1-5-10-17-15(6-2,13-16)9-7-11-18-12-8-14(3)4/h14,17H,5-12H2,1-4H3.
What are the key properties of 2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile?
2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile has a molecular weight of 270.49 g/mol, XLogP of 4.22, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(3-methylbutylsulfanyl)-2-(propylamino)pentanenitrile is sourced from PubChem (CID 107755114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).