2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile

C18H28N2O — CID 106804621

IUPAC2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile
SMILESCCNC(C#N)(CC)CCCOc1c(C)ccc(C)c1C
InChIInChI=1S/C18H28N2O/c1-6-18(13-19,20-7-2)11-8-12-21-17-15(4)10-9-14(3)16(17)5/h9-10,20H,6-8,11-12H2,1-5H3
InChIKeyLEFHAGSMBWIEAE-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.05
Rot. Bonds8

About 2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile

2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile (PubChem CID 106804621) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile
PubChem CID106804621
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile
SMILESCCNC(C#N)(CC)CCCOc1c(C)ccc(C)c1C
InChIInChI=1S/C18H28N2O/c1-6-18(13-19,20-7-2)11-8-12-21-17-15(4)10-9-14(3)16(17)5/h9-10,20H,6-8,11-12H2,1-5H3
InChIKeyLEFHAGSMBWIEAE-UHFFFAOYSA-N
XLogP4.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.05
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

5-(4-ethoxyphenoxy)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804498
2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile
CID 82138705
5-(2,6-dimethylphenoxy)-2-ethyl-2-(propan-2-ylamino)pentanenitrile
CID 106804494
5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804519
2-ethyl-2-(ethylamino)-5-propan-2-yloxypentanenitrile
CID 106804405
2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile
CID 106804946
2-ethyl-2-(ethylamino)-5-(N-ethyl-2-methylanilino)pentanenitrile
CID 106802768
N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine
CID 62485325
2-ethyl-5-(3-methoxyphenoxy)-2-(propylamino)pentanenitrile
CID 106804523
2-ethyl-2-(methylamino)-5-(2,3,5,6-tetrafluorophenoxy)pentanenitrile
CID 106804976
4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 20990076
2,2-dimethyl-5-(2,3,6-trimethylphenoxy)pentanethioamide
CID 65257231

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile?
The IUPAC name of 2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile (CID 106804621) is 2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile.
What is the SMILES notation for 2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile?
The canonical SMILES for 2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile is CCNC(C#N)(CC)CCCOc1c(C)ccc(C)c1C.
What is the InChIKey of 2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile?
The InChIKey is LEFHAGSMBWIEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-6-18(13-19,20-7-2)11-8-12-21-17-15(4)10-9-14(3)16(17)5/h9-10,20H,6-8,11-12H2,1-5H3.
What are the key properties of 2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile?
2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile has a molecular weight of 288.44 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile is sourced from PubChem (CID 106804621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).