5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile

C15H21NO2 — CID 65257214

IUPAC5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
SMILESCCOc1ccccc1OCCCC(C)(C)C#N
InChIInChI=1S/C15H21NO2/c1-4-17-13-8-5-6-9-14(13)18-11-7-10-15(2,3)12-16/h5-6,8-9H,4,7,10-11H2,1-3H3
InChIKeyPRLPLSMVOPIXQD-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.79
Rot. Bonds7

About 5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile

5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile (PubChem CID 65257214) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
PubChem CID65257214
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
SMILESCCOc1ccccc1OCCCC(C)(C)C#N
InChIInChI=1S/C15H21NO2/c1-4-17-13-8-5-6-9-14(13)18-11-7-10-15(2,3)12-16/h5-6,8-9H,4,7,10-11H2,1-3H3
InChIKeyPRLPLSMVOPIXQD-UHFFFAOYSA-N
XLogP3.79
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.79
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

6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
2,2-dimethyl-5-[2-[1-(methylamino)propyl]phenoxy]pentanenitrile
CID 65256837
5-(2-ethoxyphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 106804515
6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106712954
5-(2-fluoro-3-methylphenoxy)-2,2-dimethylpentanenitrile
CID 103988316
5-[2-(C-ethyl-N-hydroxycarbonimidoyl)phenoxy]-2,2-dimethylpentanenitrile
CID 77063014
4-(2-ethylphenoxy)-2,2-dimethylbutanenitrile
CID 65251986
6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708767
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
CID 106710594
4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
CID 65253439
3-(2-ethoxyphenoxy)propanenitrile
CID 2345484
3-[2-(4-cyano-4-methylpentoxy)phenyl]prop-2-enoic acid
CID 77063028

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile (CID 65257214) is 5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile is CCOc1ccccc1OCCCC(C)(C)C#N.
What is the InChIKey of 5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile?
The InChIKey is PRLPLSMVOPIXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-17-13-8-5-6-9-14(13)18-11-7-10-15(2,3)12-16/h5-6,8-9H,4,7,10-11H2,1-3H3.
What are the key properties of 5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile?
5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile has a molecular weight of 247.34 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 65257214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).