4-(4-ethoxy-2-ethylphenyl)pentanenitrile

C15H21NO — CID 83941706

IUPAC4-(4-ethoxy-2-ethylphenyl)pentanenitrile
SMILESCCOc1ccc(C(C)CCC#N)c(CC)c1
InChIInChI=1S/C15H21NO/c1-4-13-11-14(17-5-2)8-9-15(13)12(3)7-6-10-16/h8-9,11-12H,4-7H2,1-3H3
InChIKeyNQBNGCXNFRHDOG-UHFFFAOYSA-N
MW231.34 g/mol
LogP4.05
Rot. Bonds6

About 4-(4-ethoxy-2-ethylphenyl)pentanenitrile

4-(4-ethoxy-2-ethylphenyl)pentanenitrile (PubChem CID 83941706) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 4-(4-ethoxy-2-ethylphenyl)pentanenitrile.

Molecular Properties

Compound Name4-(4-ethoxy-2-ethylphenyl)pentanenitrile
PubChem CID83941706
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name4-(4-ethoxy-2-ethylphenyl)pentanenitrile
SMILESCCOc1ccc(C(C)CCC#N)c(CC)c1
InChIInChI=1S/C15H21NO/c1-4-13-11-14(17-5-2)8-9-15(13)12(3)7-6-10-16/h8-9,11-12H,4-7H2,1-3H3
InChIKeyNQBNGCXNFRHDOG-UHFFFAOYSA-N
XLogP4.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-(4-ethoxy-2-ethylphenyl)pentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,5-diethoxyphenyl)pentanenitrile
CID 83942836
4-(4-ethoxy-2-ethylphenyl)butanenitrile
CID 83941707
3-(2-ethyl-4-methoxyphenyl)butyl thiocyanate
CID 112719500
4-amino-4-(4-ethoxyphenyl)butanenitrile
CID 116939991
4-(2-ethoxy-5-methylphenyl)pentanenitrile
CID 83933673
1-(4-bromobutan-2-yl)-2-ethyl-4-methoxybenzene
CID 83941514
4-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)pentanenitrile
CID 83938868
2-[2-(2-ethyl-4-propoxyphenyl)propyl]propane-1,3-diamine
CID 83941785
3-amino-3-(4-ethoxy-2-ethylphenyl)propanoic acid
CID 3563423
3-(4-chloro-3-ethylphenoxy)propanenitrile
CID 43212888
1-[2-ethyl-4-(2-methylpropoxy)phenyl]butan-1-amine
CID 82551989
5-(2-ethyl-4-propoxyphenyl)hexane-2,3-diol
CID 83941886

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxy-2-ethylphenyl)pentanenitrile?
The IUPAC name of 4-(4-ethoxy-2-ethylphenyl)pentanenitrile (CID 83941706) is 4-(4-ethoxy-2-ethylphenyl)pentanenitrile.
What is the SMILES notation for 4-(4-ethoxy-2-ethylphenyl)pentanenitrile?
The canonical SMILES for 4-(4-ethoxy-2-ethylphenyl)pentanenitrile is CCOc1ccc(C(C)CCC#N)c(CC)c1.
What is the InChIKey of 4-(4-ethoxy-2-ethylphenyl)pentanenitrile?
The InChIKey is NQBNGCXNFRHDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-13-11-14(17-5-2)8-9-15(13)12(3)7-6-10-16/h8-9,11-12H,4-7H2,1-3H3.
What are the key properties of 4-(4-ethoxy-2-ethylphenyl)pentanenitrile?
4-(4-ethoxy-2-ethylphenyl)pentanenitrile has a molecular weight of 231.34 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxy-2-ethylphenyl)pentanenitrile is sourced from PubChem (CID 83941706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).