3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile

C19H18N2O — CID 82137731

IUPAC3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile
SMILESCc1ccc(OCCC(C#N)c2cccc(C#N)c2)c(C)c1
InChIInChI=1S/C19H18N2O/c1-14-6-7-19(15(2)10-14)22-9-8-18(13-21)17-5-3-4-16(11-17)12-20/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyUXSVHEWJTBRZTM-UHFFFAOYSA-N
MW290.37 g/mol
LogP4.25
Rot. Bonds5

About 3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile

3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile (PubChem CID 82137731) has the molecular formula C19H18N2O and a molecular weight of 290.37 g/mol. Its IUPAC name is 3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile.

Molecular Properties

Compound Name3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile
PubChem CID82137731
Molecular FormulaC19H18N2O
Molecular Weight290.37 g/mol
Exact Mass290.14
IUPAC Name3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile
SMILESCc1ccc(OCCC(C#N)c2cccc(C#N)c2)c(C)c1
InChIInChI=1S/C19H18N2O/c1-14-6-7-19(15(2)10-14)22-9-8-18(13-21)17-5-3-4-16(11-17)12-20/h3-7,10-11,18H,8-9H2,1-2H3
InChIKeyUXSVHEWJTBRZTM-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

4-(2,4-dimethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137559
3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
CID 82137699
3-[1-cyano-3-(2,6-dimethylphenoxy)propyl]benzonitrile
CID 82137729
4-(2,4-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137872
4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
CID 82136950
3-[1-cyano-4-(2,3-dimethylphenoxy)butyl]benzonitrile
CID 82137720
3-[3-(4-chlorophenoxy)-1-cyanopropyl]benzonitrile
CID 82137701
2-(3-chlorophenyl)-4-(2-methylphenoxy)butanenitrile
CID 82137183
2-(4-chlorophenyl)-4-(2,5-dimethylphenoxy)butanenitrile
CID 82137068
4-(2,5-dimethylphenoxy)-2-(2,5-dimethylphenyl)butanenitrile
CID 82137871
4-(2-chloro-5-methylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137047
2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803

Frequently Asked Questions

What is the IUPAC name of 3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile?
The IUPAC name of 3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile (CID 82137731) is 3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile.
What is the SMILES notation for 3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile?
The canonical SMILES for 3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile is Cc1ccc(OCCC(C#N)c2cccc(C#N)c2)c(C)c1.
What is the InChIKey of 3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile?
The InChIKey is UXSVHEWJTBRZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O/c1-14-6-7-19(15(2)10-14)22-9-8-18(13-21)17-5-3-4-16(11-17)12-20/h3-7,10-11,18H,8-9H2,1-2H3.
What are the key properties of 3-[1-cyano-3-(2,4-dimethylphenoxy)propyl]benzonitrile?
3-[1-cyano-3-(2,4-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-(2,4-dimethylphenoxy)propyl]benzonitrile is sourced from PubChem (CID 82137731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).