3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile

C13H22N2O — CID 102897991

IUPAC3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile
SMILESCN(CCC#N)CC1CCC2(CCCC2)O1
InChIInChI=1S/C13H22N2O/c1-15(10-4-9-14)11-12-5-8-13(16-12)6-2-3-7-13/h12H,2-8,10-11H2,1H3
InChIKeyWGOOWASDEVSDEL-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.32
Rot. Bonds4

About 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile

3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile (PubChem CID 102897991) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile
PubChem CID102897991
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile
SMILESCN(CCC#N)CC1CCC2(CCCC2)O1
InChIInChI=1S/C13H22N2O/c1-15(10-4-9-14)11-12-5-8-13(16-12)6-2-3-7-13/h12H,2-8,10-11H2,1H3
InChIKeyWGOOWASDEVSDEL-UHFFFAOYSA-N
XLogP2.32
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile (CID 102897991) is 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile is CN(CCC#N)CC1CCC2(CCCC2)O1.
What is the InChIKey of 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile?
The InChIKey is WGOOWASDEVSDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-15(10-4-9-14)11-12-5-8-13(16-12)6-2-3-7-13/h12H,2-8,10-11H2,1H3.
What are the key properties of 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile?
3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile has a molecular weight of 222.33 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 102897991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).