4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile

C18H19NO — CID 82136950

IUPAC4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
SMILESCc1ccc(C)c(OCCC(C#N)c2ccccc2)c1
InChIInChI=1S/C18H19NO/c1-14-8-9-15(2)18(12-14)20-11-10-17(13-19)16-6-4-3-5-7-16/h3-9,12,17H,10-11H2,1-2H3
InChIKeyQHMFCHIKUOCNBT-UHFFFAOYSA-N
MW265.36 g/mol
LogP4.38
Rot. Bonds5

About 4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile

4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile (PubChem CID 82136950) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile.

Molecular Properties

Compound Name4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
PubChem CID82136950
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
SMILESCc1ccc(C)c(OCCC(C#N)c2ccccc2)c1
InChIInChI=1S/C18H19NO/c1-14-8-9-15(2)18(12-14)20-11-10-17(13-19)16-6-4-3-5-7-16/h3-9,12,17H,10-11H2,1-2H3
InChIKeyQHMFCHIKUOCNBT-UHFFFAOYSA-N
XLogP4.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile
CID 82137068
4-(2,5-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137871
4-(2,5-dimethylphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137686
4-(2-chloro-5-methylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137047
3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile
CID 82137731
4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137559
2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile
CID 82137183
4-(2,4-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137872
3-(2,5-dimethylphenyl)-2-phenylpropanenitrile
CID 82141321
5-(3,5-dimethylphenoxy)-2-phenylpentanenitrile
CID 82136917
2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803
6-(3-methylphenoxy)-2-phenylhexanenitrile
CID 82136903

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile?
The IUPAC name of 4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile (CID 82136950) is 4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile.
What is the SMILES notation for 4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile?
The canonical SMILES for 4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile is Cc1ccc(C)c(OCCC(C#N)c2ccccc2)c1.
What is the InChIKey of 4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile?
The InChIKey is QHMFCHIKUOCNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-14-8-9-15(2)18(12-14)20-11-10-17(13-19)16-6-4-3-5-7-16/h3-9,12,17H,10-11H2,1-2H3.
What are the key properties of 4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile?
4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile has a molecular weight of 265.36 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile is sourced from PubChem (CID 82136950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).