3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile

C13H22N2O2 — CID 79903565

IUPAC3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile
SMILESCN(CCC#N)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H22N2O2/c1-15(7-2-6-14)12-3-8-17-13(11-12)4-9-16-10-5-13/h12H,2-5,7-11H2,1H3
InChIKeyMNVARQJZYXYMAF-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.56
Rot. Bonds3

About 3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile

3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile (PubChem CID 79903565) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile
PubChem CID79903565
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile
SMILESCN(CCC#N)C1CCOC2(CCOCC2)C1
InChIInChI=1S/C13H22N2O2/c1-15(7-2-6-14)12-3-8-17-13(11-12)4-9-16-10-5-13/h12H,2-5,7-11H2,1H3
InChIKeyMNVARQJZYXYMAF-UHFFFAOYSA-N
XLogP1.56
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2,6-dioxaspiro[4.5]decan-9-yl(2-methoxyethyl)amino]propanenitrile
CID 79903333
3-[methyl(oxepan-4-yl)amino]propanenitrile
CID 130694168
4-[[methyl(6-oxaspiro[4.5]decan-9-yl)amino]methyl]oxan-4-ol
CID 114952717
3-[2,6-dioxaspiro[4.5]decan-9-yl(methyl)amino]-2-methylpropanenitrile
CID 79903094
3-[1-oxaspiro[5.5]undecan-4-yl(propan-2-yl)amino]propanenitrile
CID 79903868
3-[2-methoxyethyl(5-oxaspiro[3.5]nonan-8-yl)amino]propanenitrile
CID 79903494
(4R)-N-[3-(4-chlorophenoxy)propyl]-N-methyl-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96574016
1-[[methyl(6-oxaspiro[4.5]decan-9-yl)amino]methyl]cyclopentan-1-ol
CID 114952577
2-[6-oxaspiro[4.5]decan-9-yl(propyl)amino]acetonitrile
CID 79903017
N-methyl-N-(quinoxalin-6-ylmethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70725853
3-[cyclopropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanenitrile
CID 79903016
N-methyl-N-(piperidin-4-ylmethyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79899720

Frequently Asked Questions

What is the IUPAC name of 3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile?
The IUPAC name of 3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile (CID 79903565) is 3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile.
What is the SMILES notation for 3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile?
The canonical SMILES for 3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile is CN(CCC#N)C1CCOC2(CCOCC2)C1.
What is the InChIKey of 3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile?
The InChIKey is MNVARQJZYXYMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-15(7-2-6-14)12-3-8-17-13(11-12)4-9-16-10-5-13/h12H,2-5,7-11H2,1H3.
What are the key properties of 3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile?
3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile has a molecular weight of 238.33 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,9-dioxaspiro[5.5]undecan-4-yl(methyl)amino]propanenitrile is sourced from PubChem (CID 79903565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).