3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile

C16H28N2O — CID 102848113

IUPAC3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile
SMILESCC(C)N(CCC#N)CC1CCC2(CCCCC2)O1
InChIInChI=1S/C16H28N2O/c1-14(2)18(12-6-11-17)13-15-7-10-16(19-15)8-4-3-5-9-16/h14-15H,3-10,12-13H2,1-2H3
InChIKeyXJCIYKWDJBOSDX-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.49
Rot. Bonds5

About 3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile

3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile (PubChem CID 102848113) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile
PubChem CID102848113
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile
SMILESCC(C)N(CCC#N)CC1CCC2(CCCCC2)O1
InChIInChI=1S/C16H28N2O/c1-14(2)18(12-6-11-17)13-15-7-10-16(19-15)8-4-3-5-9-16/h14-15H,3-10,12-13H2,1-2H3
InChIKeyXJCIYKWDJBOSDX-UHFFFAOYSA-N
XLogP3.49
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-methyl-2-[(1S)-1-(5-methylundecan-5-yloxy)ethyl]pyrrolidine
CID 170083733
2-[Methyl(oxolan-2-ylmethyl)amino]cyclohexane-1-carbonitrile
CID 61431932
4-Ethyl-2-[methyl(oxolan-2-ylmethyl)amino]cyclohexane-1-carbonitrile
CID 61432028
2-[Methyl(oxolan-2-ylmethyl)amino]-4-propylcyclohexane-1-carbonitrile
CID 61432029
2-[Ethyl(oxolan-2-ylmethyl)amino]cyclohexane-1-carbonitrile
CID 61434160
4-Ethyl-2-[ethyl(oxolan-2-ylmethyl)amino]cyclohexane-1-carbonitrile
CID 61434256
2-[Ethyl(oxolan-2-ylmethyl)amino]-4-propylcyclohexane-1-carbonitrile
CID 61434257
2-[(4-Methylcyclohexyl)-(oxolan-2-ylmethyl)amino]acetonitrile
CID 71988924
2-[(4-methylcyclohexyl)-[[(2S)-oxolan-2-yl]methyl]amino]acetonitrile
CID 96068953
2-[(4-methylcyclohexyl)-[[(2R)-oxolan-2-yl]methyl]amino]acetonitrile
CID 96068954
(2R,6S)-1-(2-methoxyethyl)-2,6-dimethyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methyl]piperazine
CID 99832220
(2R,6R)-1-(2-methoxyethyl)-2,6-dimethyl-4-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methyl]piperazine
CID 99832223

Frequently Asked Questions

What is the IUPAC name of 3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile?
The IUPAC name of 3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile (CID 102848113) is 3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile.
What is the SMILES notation for 3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile?
The canonical SMILES for 3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile is CC(C)N(CCC#N)CC1CCC2(CCCCC2)O1.
What is the InChIKey of 3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile?
The InChIKey is XJCIYKWDJBOSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-14(2)18(12-6-11-17)13-15-7-10-16(19-15)8-4-3-5-9-16/h14-15H,3-10,12-13H2,1-2H3.
What are the key properties of 3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile?
3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile has a molecular weight of 264.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxaspiro[4.5]decan-2-ylmethyl(propan-2-yl)amino]propanenitrile is sourced from PubChem (CID 102848113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).