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

C15H26N2O — CID 102897994

IUPAC3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile
SMILESCC(C)N(CCC#N)CC1CCC2(CCCC2)O1
InChIInChI=1S/C15H26N2O/c1-13(2)17(11-5-10-16)12-14-6-9-15(18-14)7-3-4-8-15/h13-14H,3-9,11-12H2,1-2H3
InChIKeyCRBNCYRROIELMV-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.10
Rot. Bonds5

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

3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile (PubChem CID 102897994) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile
PubChem CID102897994
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile
SMILESCC(C)N(CCC#N)CC1CCC2(CCCC2)O1
InChIInChI=1S/C15H26N2O/c1-13(2)17(11-5-10-16)12-14-6-9-15(18-14)7-3-4-8-15/h13-14H,3-9,11-12H2,1-2H3
InChIKeyCRBNCYRROIELMV-UHFFFAOYSA-N
XLogP3.10
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile?
The IUPAC name of 3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile (CID 102897994) is 3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile is CC(C)N(CCC#N)CC1CCC2(CCCC2)O1.
What is the InChIKey of 3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile?
The InChIKey is CRBNCYRROIELMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-13(2)17(11-5-10-16)12-14-6-9-15(18-14)7-3-4-8-15/h13-14H,3-9,11-12H2,1-2H3.
What are the key properties of 3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile?
3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile has a molecular weight of 250.39 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxaspiro[4.4]nonan-2-ylmethyl(propan-2-yl)amino]propanenitrile is sourced from PubChem (CID 102897994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).