2-ethyl-5-octoxy-2-(propylamino)pentanenitrile

C18H36N2O — CID 106804306

IUPAC2-ethyl-5-octoxy-2-(propylamino)pentanenitrile
SMILESCCCCCCCCOCCCC(C#N)(CC)NCCC
InChIInChI=1S/C18H36N2O/c1-4-7-8-9-10-11-15-21-16-12-13-18(6-3,17-19)20-14-5-2/h20H,4-16H2,1-3H3
InChIKeyQAQDAQNVMXWSJS-UHFFFAOYSA-N
MW296.50 g/mol
LogP4.82
Rot. Bonds15

About 2-ethyl-5-octoxy-2-(propylamino)pentanenitrile

2-ethyl-5-octoxy-2-(propylamino)pentanenitrile (PubChem CID 106804306) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is 2-ethyl-5-octoxy-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-5-octoxy-2-(propylamino)pentanenitrile
PubChem CID106804306
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name2-ethyl-5-octoxy-2-(propylamino)pentanenitrile
SMILESCCCCCCCCOCCCC(C#N)(CC)NCCC
InChIInChI=1S/C18H36N2O/c1-4-7-8-9-10-11-15-21-16-12-13-18(6-3,17-19)20-14-5-2/h20H,4-16H2,1-3H3
InChIKeyQAQDAQNVMXWSJS-UHFFFAOYSA-N
XLogP4.82
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 54.82
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-heptoxy-2-(propylamino)pentanenitrile
CID 106804327
2-ethyl-5-[3-(2-methoxyethoxy)propoxy]-2-(propylamino)pentanenitrile
CID 106804978
2-ethyl-5-(2-methylbutan-2-yloxy)-2-(propylamino)pentanenitrile
CID 106804355
2-ethyl-5-(oxan-4-yloxy)-2-(propylamino)pentanenitrile
CID 106804715
2-ethyl-2-(3-hydroxypropylamino)hexanenitrile
CID 63952049
2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile
CID 106804523
5-(2-ethoxyethoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804379
2-ethyl-5-(2-hydroxyethylsulfanyl)-2-(propylamino)pentanenitrile
CID 106805061
2-ethyl-5-(3-methoxypyrrolidin-1-yl)-2-(propylamino)pentanenitrile
CID 106804074
2-(3-azidopropylamino)-2-ethylhexanenitrile
CID 66189690
2-propyl-2-(propylamino)pentanenitrile
CID 28900772
ethene;1-octoxyoctane;hydrate
CID 174394810

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-octoxy-2-(propylamino)pentanenitrile?
The IUPAC name of 2-ethyl-5-octoxy-2-(propylamino)pentanenitrile (CID 106804306) is 2-ethyl-5-octoxy-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-ethyl-5-octoxy-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-ethyl-5-octoxy-2-(propylamino)pentanenitrile is CCCCCCCCOCCCC(C#N)(CC)NCCC.
What is the InChIKey of 2-ethyl-5-octoxy-2-(propylamino)pentanenitrile?
The InChIKey is QAQDAQNVMXWSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-4-7-8-9-10-11-15-21-16-12-13-18(6-3,17-19)20-14-5-2/h20H,4-16H2,1-3H3.
What are the key properties of 2-ethyl-5-octoxy-2-(propylamino)pentanenitrile?
2-ethyl-5-octoxy-2-(propylamino)pentanenitrile has a molecular weight of 296.50 g/mol, XLogP of 4.82, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-octoxy-2-(propylamino)pentanenitrile is sourced from PubChem (CID 106804306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).