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

C13H22N2O — CID 102897999

IUPAC2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile
SMILESCC(C#N)N(C)CC1CCC2(CCCC2)O1
InChIInChI=1S/C13H22N2O/c1-11(9-14)15(2)10-12-5-8-13(16-12)6-3-4-7-13/h11-12H,3-8,10H2,1-2H3
InChIKeyDFEKXVMWQQHIOR-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.32
Rot. Bonds3

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

2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile (PubChem CID 102897999) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile
PubChem CID102897999
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile
SMILESCC(C#N)N(C)CC1CCC2(CCCC2)O1
InChIInChI=1S/C13H22N2O/c1-11(9-14)15(2)10-12-5-8-13(16-12)6-3-4-7-13/h11-12H,3-8,10H2,1-2H3
InChIKeyDFEKXVMWQQHIOR-UHFFFAOYSA-N
XLogP2.32
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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 2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile?
The IUPAC name of 2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile (CID 102897999) is 2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile?
The canonical SMILES for 2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile is CC(C#N)N(C)CC1CCC2(CCCC2)O1.
What is the InChIKey of 2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile?
The InChIKey is DFEKXVMWQQHIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-11(9-14)15(2)10-12-5-8-13(16-12)6-3-4-7-13/h11-12H,3-8,10H2,1-2H3.
What are the key properties of 2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile?
2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile has a molecular weight of 222.33 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 102897999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).