3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile

C19H18N2O — CID 82137729

IUPAC3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile
SMILESCc1cccc(C)c1OCCC(C#N)c1cccc(C#N)c1
InChIInChI=1S/C19H18N2O/c1-14-5-3-6-15(2)19(14)22-10-9-18(13-21)17-8-4-7-16(11-17)12-20/h3-8,11,18H,9-10H2,1-2H3
InChIKeyWYPVHWWCUPRACN-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.25
Rot. Bonds5

About 3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile

3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile (PubChem CID 82137729) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile.

Molecular Properties

Compound Name3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile
PubChem CID82137729
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile
SMILESCc1cccc(C)c1OCCC(C#N)c1cccc(C#N)c1
InChIInChI=1S/C19H18N2O/c1-14-5-3-6-15(2)19(14)22-10-9-18(13-21)17-8-4-7-16(11-17)12-20/h3-8,11,18H,9-10H2,1-2H3
InChIKeyWYPVHWWCUPRACN-UHFFFAOYSA-N
XLogP4.25
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile
CID 82137731
3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
CID 82137699
3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
CID 82137720
3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile
CID 82137701
2-(2-chlorophenyl)-4-(2,6-dimethylphenoxy)butanenitrile
CID 82137092
4-(2,6-dimethylphenoxy)-2-(2-methoxyphenyl)butanenitrile
CID 82137685
2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile
CID 82137183
4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
CID 82136950
4-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
CID 82137772
4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137559
2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803
2-(3-fluorophenyl)-4-(4-methoxyphenoxy)butanenitrile
CID 82137521

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile?
The IUPAC name of 3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile (CID 82137729) is 3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile.
What is the SMILES notation for 3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile?
The canonical SMILES for 3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile is Cc1cccc(C)c1OCCC(C#N)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile?
The InChIKey is WYPVHWWCUPRACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-14-5-3-6-15(2)19(14)22-10-9-18(13-21)17-8-4-7-16(11-17)12-20/h3-8,11,18H,9-10H2,1-2H3.
What are the key properties of 3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile?
3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile has a molecular weight of 290.37 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile is sourced from PubChem (CID 82137729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).