5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile

C16H23NO2 — CID 103866440

IUPAC5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile
SMILESCCc1ccc(OCCCC(C)(C)C#N)c(OC)c1
InChIInChI=1S/C16H23NO2/c1-5-13-7-8-14(15(11-13)18-4)19-10-6-9-16(2,3)12-17/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyPHEHDKDMJKHMMT-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.97
Rot. Bonds7

About 5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile

5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile (PubChem CID 103866440) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile
PubChem CID103866440
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile
SMILESCCc1ccc(OCCCC(C)(C)C#N)c(OC)c1
InChIInChI=1S/C16H23NO2/c1-5-13-7-8-14(15(11-13)18-4)19-10-6-9-16(2,3)12-17/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyPHEHDKDMJKHMMT-UHFFFAOYSA-N
XLogP3.97
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256732
6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106712921
4-[4-(2-aminopropyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252752
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593
5-[4-(chloromethyl)-2,6-dimethoxyphenoxy]-2,2-dimethylpentanenitrile
CID 65255725
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214
4-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252741
2-(4-ethyl-2-methoxyphenoxy)ethanol
CID 67567470
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257858
9-(4-ethyl-2-methoxyphenoxy)nonane-1-thiol
CID 107669491
6-(4-ethyl-2-methoxyphenoxy)hexane-1-thiol
CID 107669500

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile (CID 103866440) is 5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile is CCc1ccc(OCCCC(C)(C)C#N)c(OC)c1.
What is the InChIKey of 5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile?
The InChIKey is PHEHDKDMJKHMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-13-7-8-14(15(11-13)18-4)19-10-6-9-16(2,3)12-17/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile?
5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile has a molecular weight of 261.37 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 103866440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).