2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile

C17H25NO — CID 82138705

IUPAC2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile
SMILESCCC(C#N)(CC)CCOc1c(C)ccc(C)c1C
InChIInChI=1S/C17H25NO/c1-6-17(7-2,12-18)10-11-19-16-14(4)9-8-13(3)15(16)5/h8-9H,6-7,10-11H2,1-5H3
InChIKeyQTRMSOKWQVJOAA-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.71
Rot. Bonds6

About 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile

2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile (PubChem CID 82138705) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile.

Molecular Properties

Compound Name2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile
PubChem CID82138705
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile
SMILESCCC(C#N)(CC)CCOc1c(C)ccc(C)c1C
InChIInChI=1S/C17H25NO/c1-6-17(7-2,12-18)10-11-19-16-14(4)9-8-13(3)15(16)5/h8-9H,6-7,10-11H2,1-5H3
InChIKeyQTRMSOKWQVJOAA-UHFFFAOYSA-N
XLogP4.71
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-diethyl-4-(2,4,6-trimethylphenoxy)butanenitrile
CID 82138707
2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile
CID 106804621
2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanoic acid
CID 82138794
4-[2-(2,3,6-trimethylphenoxy)ethoxy]benzonitrile
CID 20990076
2,2-diethyl-6-(2-methylphenoxy)hexanenitrile
CID 82138641
2-(3-bromopropoxy)-1,3,4-trimethylbenzene
CID 43345569
2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile
CID 63028844
1,2,4-trimethyl-3-pent-4-ynoxybenzene
CID 82363090
2,2-diethyl-5-phenoxypentanenitrile
CID 82138632
2,2-dimethyl-6-(2,3,6-trimethylphenoxy)hexan-1-amine
CID 106708623
1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol
CID 64813384
2-(9-bromononoxy)-1,3,4-trimethylbenzene
CID 105343302

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile?
The IUPAC name of 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile (CID 82138705) is 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile.
What is the SMILES notation for 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile?
The canonical SMILES for 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile is CCC(C#N)(CC)CCOc1c(C)ccc(C)c1C.
What is the InChIKey of 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile?
The InChIKey is QTRMSOKWQVJOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-6-17(7-2,12-18)10-11-19-16-14(4)9-8-13(3)15(16)5/h8-9H,6-7,10-11H2,1-5H3.
What are the key properties of 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile?
2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile has a molecular weight of 259.39 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile is sourced from PubChem (CID 82138705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).