3-[2-(4-methylphenoxy)ethoxy]benzonitrile

C16H15NO2 — CID 22685151

IUPAC3-[2-(4-methylphenoxy)ethoxy]benzonitrile
SMILESCc1ccc(OCCOc2cccc(C#N)c2)cc1
InChIInChI=1S/C16H15NO2/c1-13-5-7-15(8-6-13)18-9-10-19-16-4-2-3-14(11-16)12-17/h2-8,11H,9-10H2,1H3
InChIKeyGOOZNAPGGSEXIH-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.32
Rot. Bonds5

About 3-[2-(4-methylphenoxy)ethoxy]benzonitrile

3-[2-(4-methylphenoxy)ethoxy]benzonitrile (PubChem CID 22685151) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[2-(4-methylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-methylphenoxy)ethoxy]benzonitrile
PubChem CID22685151
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name3-[2-(4-methylphenoxy)ethoxy]benzonitrile
SMILESCc1ccc(OCCOc2cccc(C#N)c2)cc1
InChIInChI=1S/C16H15NO2/c1-13-5-7-15(8-6-13)18-9-10-19-16-4-2-3-14(11-16)12-17/h2-8,11H,9-10H2,1H3
InChIKeyGOOZNAPGGSEXIH-UHFFFAOYSA-N
XLogP3.32
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.32
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-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
CID 20990181
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
4-[3-(3-methylphenoxy)propoxy]benzonitrile
CID 43213922
3-[2-(4-chloro-3-ethylphenoxy)ethoxy]benzonitrile
CID 43289881
3-pent-3-ynoxybenzonitrile
CID 104743889
3-(2-ethenoxyethoxy)benzonitrile
CID 66734813
3-[2-(3-methylbutoxy)ethoxy]benzonitrile
CID 43289461
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(4-methylphenoxy)ethoxy]benzonitrile (CID 22685151) is 3-[2-(4-methylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(4-methylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(4-methylphenoxy)ethoxy]benzonitrile is Cc1ccc(OCCOc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[2-(4-methylphenoxy)ethoxy]benzonitrile?
The InChIKey is GOOZNAPGGSEXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-13-5-7-15(8-6-13)18-9-10-19-16-4-2-3-14(11-16)12-17/h2-8,11H,9-10H2,1H3.
What are the key properties of 3-[2-(4-methylphenoxy)ethoxy]benzonitrile?
3-[2-(4-methylphenoxy)ethoxy]benzonitrile has a molecular weight of 253.30 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 22685151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).