4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile

C12H22N2O2 — CID 63055085

IUPAC4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCOC1CCOCC1
InChIInChI=1S/C12H22N2O2/c1-10(2)14-11(9-13)3-8-16-12-4-6-15-7-5-12/h10-12,14H,3-8H2,1-2H3
InChIKeyNBENTHQMAQXLMX-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.46
Rot. Bonds6

About 4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile

4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile (PubChem CID 63055085) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile
PubChem CID63055085
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C#N)CCOC1CCOCC1
InChIInChI=1S/C12H22N2O2/c1-10(2)14-11(9-13)3-8-16-12-4-6-15-7-5-12/h10-12,14H,3-8H2,1-2H3
InChIKeyNBENTHQMAQXLMX-UHFFFAOYSA-N
XLogP1.46
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile (CID 63055085) is 4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C#N)CCOC1CCOCC1.
What is the InChIKey of 4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile?
The InChIKey is NBENTHQMAQXLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-10(2)14-11(9-13)3-8-16-12-4-6-15-7-5-12/h10-12,14H,3-8H2,1-2H3.
What are the key properties of 4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile?
4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile has a molecular weight of 226.32 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-yloxy)-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 63055085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).