6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile

C15H21NO2 — CID 106710361

IUPAC6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
SMILESCOc1ccccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C15H21NO2/c1-15(2,12-16)10-6-7-11-18-14-9-5-4-8-13(14)17-3/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyAXPJOZBNIIPVGT-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.79
Rot. Bonds7

About 6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile

6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile (PubChem CID 106710361) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
PubChem CID106710361
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
SMILESCOc1ccccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C15H21NO2/c1-15(2,12-16)10-6-7-11-18-14-9-5-4-8-13(14)17-3/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyAXPJOZBNIIPVGT-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

5-(2-ethoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257214
6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106712921
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710593
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
6-[2-[(1R)-1-hydroxypropyl]phenoxy]-2,2-dimethylhexanenitrile
CID 106712954
6-[2-(ethylaminomethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106708767
2,2-dimethyl-6-(2-propanoylphenoxy)hexanenitrile
CID 106710594
6-(3-hydroxynaphthalen-2-yl)oxy-2,2-dimethylhexanenitrile
CID 106713098
5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 103866440
5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256732
6-(2-amino-4-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106708281
4-(2-bromophenoxy)-2,2-dimethylbutanenitrile
CID 65253439

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile (CID 106710361) is 6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile is COc1ccccc1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile?
The InChIKey is AXPJOZBNIIPVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-15(2,12-16)10-6-7-11-18-14-9-5-4-8-13(14)17-3/h4-5,8-9H,6-7,10-11H2,1-3H3.
What are the key properties of 6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile?
6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile 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 6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).