3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile

C15H21NO2 — CID 43289571

IUPAC3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
SMILESCC(C)CC(C)OCCOc1cccc(C#N)c1
InChIInChI=1S/C15H21NO2/c1-12(2)9-13(3)17-7-8-18-15-6-4-5-14(10-15)11-16/h4-6,10,12-13H,7-9H2,1-3H3
InChIKeyKXXDFNPFGIOING-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.39
Rot. Bonds7

About 3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile

3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile (PubChem CID 43289571) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
PubChem CID43289571
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
SMILESCC(C)CC(C)OCCOc1cccc(C#N)c1
InChIInChI=1S/C15H21NO2/c1-12(2)9-13(3)17-7-8-18-15-6-4-5-14(10-15)11-16/h4-6,10,12-13H,7-9H2,1-3H3
InChIKeyKXXDFNPFGIOING-UHFFFAOYSA-N
XLogP3.39
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.39
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

3-[2-(3-methylbutoxy)ethoxy]benzonitrile
CID 43289461
3-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289724
3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile
CID 103488216
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22681824
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-(3-methylbutan-2-ylsulfinyl)ethoxy]benzonitrile
CID 107766998
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile (CID 43289571) is 3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile is CC(C)CC(C)OCCOc1cccc(C#N)c1.
What is the InChIKey of 3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile?
The InChIKey is KXXDFNPFGIOING-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12(2)9-13(3)17-7-8-18-15-6-4-5-14(10-15)11-16/h4-6,10,12-13H,7-9H2,1-3H3.
What are the key properties of 3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile?
3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile has a molecular weight of 247.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile is sourced from PubChem (CID 43289571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).