3-(diethylaminooxy)-3-methylbutanenitrile

C9H18N2O — CID 19697047

IUPAC3-(diethylaminooxy)-3-methylbutanenitrile
SMILESCCN(CC)OC(C)(C)CC#N
InChIInChI=1S/C9H18N2O/c1-5-11(6-2)12-9(3,4)7-8-10/h5-7H2,1-4H3
InChIKeyUVVDIBBGBGZIPI-UHFFFAOYSA-N
MW170.26 g/mol
LogP1.95
Rot. Bonds5

About 3-(diethylaminooxy)-3-methylbutanenitrile

3-(diethylaminooxy)-3-methylbutanenitrile (PubChem CID 19697047) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 3-(diethylaminooxy)-3-methylbutanenitrile.

Molecular Properties

Compound Name3-(diethylaminooxy)-3-methylbutanenitrile
PubChem CID19697047
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name3-(diethylaminooxy)-3-methylbutanenitrile
SMILESCCN(CC)OC(C)(C)CC#N
InChIInChI=1S/C9H18N2O/c1-5-11(6-2)12-9(3,4)7-8-10/h5-7H2,1-4H3
InChIKeyUVVDIBBGBGZIPI-UHFFFAOYSA-N
XLogP1.95
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethylaminooxy)-3-methylbutanenitrile?
The IUPAC name of 3-(diethylaminooxy)-3-methylbutanenitrile (CID 19697047) is 3-(diethylaminooxy)-3-methylbutanenitrile.
What is the SMILES notation for 3-(diethylaminooxy)-3-methylbutanenitrile?
The canonical SMILES for 3-(diethylaminooxy)-3-methylbutanenitrile is CCN(CC)OC(C)(C)CC#N.
What is the InChIKey of 3-(diethylaminooxy)-3-methylbutanenitrile?
The InChIKey is UVVDIBBGBGZIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-5-11(6-2)12-9(3,4)7-8-10/h5-7H2,1-4H3.
What are the key properties of 3-(diethylaminooxy)-3-methylbutanenitrile?
3-(diethylaminooxy)-3-methylbutanenitrile has a molecular weight of 170.26 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylaminooxy)-3-methylbutanenitrile is sourced from PubChem (CID 19697047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).