3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile

C11H22N2O — CID 19697049

IUPAC3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile
SMILESCC(C)N(OC(C)(C)CC#N)C(C)C
InChIInChI=1S/C11H22N2O/c1-9(2)13(10(3)4)14-11(5,6)7-8-12/h9-10H,7H2,1-6H3
InChIKeyYXSHMXMJMFZDPY-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.73
Rot. Bonds5

About 3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile

3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile (PubChem CID 19697049) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile.

Molecular Properties

Compound Name3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile
PubChem CID19697049
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile
SMILESCC(C)N(OC(C)(C)CC#N)C(C)C
InChIInChI=1S/C11H22N2O/c1-9(2)13(10(3)4)14-11(5,6)7-8-12/h9-10H,7H2,1-6H3
InChIKeyYXSHMXMJMFZDPY-UHFFFAOYSA-N
XLogP2.73
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.73
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-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile?
The IUPAC name of 3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile (CID 19697049) is 3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile.
What is the SMILES notation for 3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile?
The canonical SMILES for 3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile is CC(C)N(OC(C)(C)CC#N)C(C)C.
What is the InChIKey of 3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile?
The InChIKey is YXSHMXMJMFZDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-9(2)13(10(3)4)14-11(5,6)7-8-12/h9-10H,7H2,1-6H3.
What are the key properties of 3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile?
3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile has a molecular weight of 198.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(propan-2-yl)amino]oxy-3-methylbutanenitrile is sourced from PubChem (CID 19697049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).