2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile

C13H18N2O — CID 79680313

IUPAC2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
SMILESCN(C)C(C)(C)COc1ccccc1C#N
InChIInChI=1S/C13H18N2O/c1-13(2,15(3)4)10-16-12-8-6-5-7-11(12)9-14/h5-8H,10H2,1-4H3
InChIKeyUREPNDHHEVQRAC-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.28
Rot. Bonds4

About 2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile

2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile (PubChem CID 79680313) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
PubChem CID79680313
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile
SMILESCN(C)C(C)(C)COc1ccccc1C#N
InChIInChI=1S/C13H18N2O/c1-13(2,15(3)4)10-16-12-8-6-5-7-11(12)9-14/h5-8H,10H2,1-4H3
InChIKeyUREPNDHHEVQRAC-UHFFFAOYSA-N
XLogP2.28
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(dimethylamino)-2-methylpropoxy]-5-fluorobenzonitrile
CID 79679477
3-[2-(dimethylamino)-2-methylpropoxy]pyridine-4-carbonitrile
CID 114287980
2-(2-cyanophenoxy)-N-hydroxy-N-methylacetamide
CID 20669597
2-(3-fluoro-3-methylbutoxy)benzonitrile
CID 84675148
2-(3,3-difluorobutoxy)benzonitrile
CID 84678204
2-(methoxymethoxy)benzonitrile
CID 10352018
2-[3-[(2-hydroxy-2-methylpropyl)-methylamino]propoxy]benzonitrile
CID 79381147
2-[2-[ethyl(methyl)amino]ethoxy]benzonitrile
CID 43288930
N-tert-butyl-2-(2-cyanophenoxy)acetamide
CID 2565352
2-[2-[methyl(2-methylpropyl)amino]ethoxy]benzonitrile
CID 43289050
2-(cyanomethoxy)benzonitrile
CID 4156437
2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbonitrile
CID 79679288

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile?
The IUPAC name of 2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile (CID 79680313) is 2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile?
The canonical SMILES for 2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile is CN(C)C(C)(C)COc1ccccc1C#N.
What is the InChIKey of 2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile?
The InChIKey is UREPNDHHEVQRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-13(2,15(3)4)10-16-12-8-6-5-7-11(12)9-14/h5-8H,10H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile?
2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-methylpropoxy]benzonitrile is sourced from PubChem (CID 79680313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).