2,2-diethyl-6-(2-methylphenoxy)hexanenitrile

C17H25NO — CID 82138641

IUPAC2,2-diethyl-6-(2-methylphenoxy)hexanenitrile
SMILESCCC(C#N)(CC)CCCCOc1ccccc1C
InChIInChI=1S/C17H25NO/c1-4-17(5-2,14-18)12-8-9-13-19-16-11-7-6-10-15(16)3/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3
InChIKeyJFHMXHMTVHFGDR-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.87
Rot. Bonds8

About 2,2-diethyl-6-(2-methylphenoxy)hexanenitrile

2,2-diethyl-6-(2-methylphenoxy)hexanenitrile (PubChem CID 82138641) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2,2-diethyl-6-(2-methylphenoxy)hexanenitrile.

Molecular Properties

Compound Name2,2-diethyl-6-(2-methylphenoxy)hexanenitrile
PubChem CID82138641
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2,2-diethyl-6-(2-methylphenoxy)hexanenitrile
SMILESCCC(C#N)(CC)CCCCOc1ccccc1C
InChIInChI=1S/C17H25NO/c1-4-17(5-2,14-18)12-8-9-13-19-16-11-7-6-10-15(16)3/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3
InChIKeyJFHMXHMTVHFGDR-UHFFFAOYSA-N
XLogP4.87
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-ethyl-5-(2-methylphenoxy)pentanenitrile
CID 106804572
2,2-diethyl-5-phenoxypentanenitrile
CID 82138632
2,2-diethyl-6-(2-methylphenoxy)hexan-1-amine
CID 82138560
ethane;1-methyl-2-pentoxybenzene
CID 143283195
1-methyl-2-pentadecoxybenzene
CID 154641785
4-(2-methylphenoxy)butane-1-thiol
CID 2063623
1-ethoxy-4-[4-(2-methylphenoxy)butoxy]benzene
CID 2283423
11-(2-methylphenoxy)undecan-1-ol
CID 123672662
5-(2,3-dimethylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804519
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
2,2-diethyl-4-(2,3,6-trimethylphenoxy)butanenitrile
CID 82138705
2,2-diethyl-4-phenylbutanenitrile
CID 82138721

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-6-(2-methylphenoxy)hexanenitrile?
The IUPAC name of 2,2-diethyl-6-(2-methylphenoxy)hexanenitrile (CID 82138641) is 2,2-diethyl-6-(2-methylphenoxy)hexanenitrile.
What is the SMILES notation for 2,2-diethyl-6-(2-methylphenoxy)hexanenitrile?
The canonical SMILES for 2,2-diethyl-6-(2-methylphenoxy)hexanenitrile is CCC(C#N)(CC)CCCCOc1ccccc1C.
What is the InChIKey of 2,2-diethyl-6-(2-methylphenoxy)hexanenitrile?
The InChIKey is JFHMXHMTVHFGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-4-17(5-2,14-18)12-8-9-13-19-16-11-7-6-10-15(16)3/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 2,2-diethyl-6-(2-methylphenoxy)hexanenitrile?
2,2-diethyl-6-(2-methylphenoxy)hexanenitrile has a molecular weight of 259.39 g/mol, XLogP of 4.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-6-(2-methylphenoxy)hexanenitrile is sourced from PubChem (CID 82138641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).