4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile

C19H21NO — CID 82137019

IUPAC4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile
SMILESCCc1cccc(OCCC(C#N)c2ccc(C)cc2)c1
InChIInChI=1S/C19H21NO/c1-3-16-5-4-6-19(13-16)21-12-11-18(14-20)17-9-7-15(2)8-10-17/h4-10,13,18H,3,11-12H2,1-2H3
InChIKeyQRMDPZNVIJMERU-UHFFFAOYSA-N
MW279.38 g/mol
LogP4.63
Rot. Bonds6

About 4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile

4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile (PubChem CID 82137019) has the molecular formula C19H21NO and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile.

Molecular Properties

Compound Name4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile
PubChem CID82137019
Molecular FormulaC19H21NO
Molecular Weight279.38 g/mol
Exact Mass279.16
IUPAC Name4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile
SMILESCCc1cccc(OCCC(C#N)c2ccc(C)cc2)c1
InChIInChI=1S/C19H21NO/c1-3-16-5-4-6-19(13-16)21-12-11-18(14-20)17-9-7-15(2)8-10-17/h4-10,13,18H,3,11-12H2,1-2H3
InChIKeyQRMDPZNVIJMERU-UHFFFAOYSA-N
XLogP4.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-ethylphenoxy)-2-(3-fluorophenyl)butanenitrile
CID 82137556
4-[3-(dimethylamino)phenoxy]-2-(4-methylphenyl)butanenitrile
CID 82137039
2-(4-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137627
2-(3-methoxyphenyl)-4-(3-methylphenoxy)butanenitrile
CID 82137803
3-[1-cyano-3-(3-methylphenoxy)propyl]benzonitrile
CID 82137699
1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822
6-(3-methylphenoxy)-2-phenylhexanenitrile
CID 82136903
4-(2-chloro-5-methylphenoxy)-2-(4-methylphenyl)butanenitrile
CID 82137047
2-(4-methylphenyl)pentanenitrile
CID 82074843
2-(4-methoxyphenyl)-5-(4-methylphenoxy)pentanenitrile
CID 82137632
3-(3-ethylphenoxy)-1-phenylpropan-1-ol
CID 116693327
4-(2,5-dimethylphenoxy)-2-phenylbutanenitrile
CID 82136950

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile?
The IUPAC name of 4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile (CID 82137019) is 4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile.
What is the SMILES notation for 4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile?
The canonical SMILES for 4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile is CCc1cccc(OCCC(C#N)c2ccc(C)cc2)c1.
What is the InChIKey of 4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile?
The InChIKey is QRMDPZNVIJMERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO/c1-3-16-5-4-6-19(13-16)21-12-11-18(14-20)17-9-7-15(2)8-10-17/h4-10,13,18H,3,11-12H2,1-2H3.
What are the key properties of 4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile?
4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile has a molecular weight of 279.38 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylphenoxy)-2-(4-methylphenyl)butanenitrile is sourced from PubChem (CID 82137019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).