3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile

C17H17NO — CID 55070484

IUPAC3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile
SMILESCc1cc(C)c(COc2cccc(C#N)c2)c(C)c1
InChIInChI=1S/C17H17NO/c1-12-7-13(2)17(14(3)8-12)11-19-16-6-4-5-15(9-16)10-18/h4-9H,11H2,1-3H3
InChIKeyXXDLAFOFLFHEKY-UHFFFAOYSA-N
MW251.33 g/mol
LogP4.06
Rot. Bonds3

About 3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile

3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile (PubChem CID 55070484) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile
PubChem CID55070484
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile
SMILESCc1cc(C)c(COc2cccc(C#N)c2)c(C)c1
InChIInChI=1S/C17H17NO/c1-12-7-13(2)17(14(3)8-12)11-19-16-6-4-5-15(9-16)10-18/h4-9H,11H2,1-3H3
InChIKeyXXDLAFOFLFHEKY-UHFFFAOYSA-N
XLogP4.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
3-[2-(2,3,5-trimethylphenoxy)ethoxy]benzonitrile
CID 20990181
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
4-[(4-tert-butyl-2,6-dimethylphenyl)methoxy]benzonitrile
CID 7505996
3-[2-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
3-[[6-(methylamino)-2-pyridinyl]methoxy]benzonitrile
CID 79240035
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[(2,4,6-trimethylphenyl)methoxy]pyridine
CID 112558779
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
3-(pyridin-2-ylmethoxy)benzonitrile
CID 24695986
3-[(3-fluorophenyl)methoxy]benzonitrile
CID 27108743
3-(2-hydroxypropoxy)benzonitrile
CID 54593211

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile?
The IUPAC name of 3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile (CID 55070484) is 3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile.
What is the SMILES notation for 3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile?
The canonical SMILES for 3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile is Cc1cc(C)c(COc2cccc(C#N)c2)c(C)c1.
What is the InChIKey of 3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile?
The InChIKey is XXDLAFOFLFHEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-12-7-13(2)17(14(3)8-12)11-19-16-6-4-5-15(9-16)10-18/h4-9H,11H2,1-3H3.
What are the key properties of 3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile?
3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4,6-trimethylphenyl)methoxy]benzonitrile is sourced from PubChem (CID 55070484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).