2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile

C17H23NO2 — CID 64744968

IUPAC2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile
SMILESCC1CCC(OCCOc2ccccc2C#N)CC1C
InChIInChI=1S/C17H23NO2/c1-13-7-8-16(11-14(13)2)19-9-10-20-17-6-4-3-5-15(17)12-18/h3-6,13-14,16H,7-11H2,1-2H3
InChIKeyNERXSNJXQYETCI-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.78
Rot. Bonds5

About 2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile

2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile (PubChem CID 64744968) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile
PubChem CID64744968
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile
SMILESCC1CCC(OCCOc2ccccc2C#N)CC1C
InChIInChI=1S/C17H23NO2/c1-13-7-8-16(11-14(13)2)19-9-10-20-17-6-4-3-5-15(17)12-18/h3-6,13-14,16H,7-11H2,1-2H3
InChIKeyNERXSNJXQYETCI-UHFFFAOYSA-N
XLogP3.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,5-dimethylcyclohexyl)oxyethoxy]benzonitrile
CID 64728582
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-[3-[cyclopropyl(methyl)amino]propoxy]benzonitrile
CID 43288957
2-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289722
2-[2-(2,3,5-trimethylpiperidin-1-yl)ethoxy]benzonitrile
CID 114593257
2-[2-(2-phenylphenoxy)ethoxy]benzonitrile
CID 22685600
2-(5-chloropentoxy)benzonitrile
CID 43348424
2-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685251
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-(2-cyanophenoxy)-N-(3-ethoxycyclobutyl)acetamide
CID 102610563
2-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103134244

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile?
The IUPAC name of 2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile (CID 64744968) is 2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile?
The canonical SMILES for 2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile is CC1CCC(OCCOc2ccccc2C#N)CC1C.
What is the InChIKey of 2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile?
The InChIKey is NERXSNJXQYETCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-7-8-16(11-14(13)2)19-9-10-20-17-6-4-3-5-15(17)12-18/h3-6,13-14,16H,7-11H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile?
2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile has a molecular weight of 273.38 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethylcyclohexyl)oxyethoxy]benzonitrile is sourced from PubChem (CID 64744968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).