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

C14H24N2O — CID 102898005

IUPAC3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]butanenitrile
SMILESCC(CC#N)N(C)CC1CCC2(CCCC2)O1
InChIInChI=1S/C14H24N2O/c1-12(6-10-15)16(2)11-13-5-9-14(17-13)7-3-4-8-14/h12-13H,3-9,11H2,1-2H3
InChIKeyNLJQUNPPINHFHV-UHFFFAOYSA-N
MW236.36 g/mol
LogP2.71
Rot. Bonds4

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

3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]butanenitrile (PubChem CID 102898005) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]butanenitrile
PubChem CID102898005
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]butanenitrile
SMILESCC(CC#N)N(C)CC1CCC2(CCCC2)O1
InChIInChI=1S/C14H24N2O/c1-12(6-10-15)16(2)11-13-5-9-14(17-13)7-3-4-8-14/h12-13H,3-9,11H2,1-2H3
InChIKeyNLJQUNPPINHFHV-UHFFFAOYSA-N
XLogP2.71
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 52.71
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]butanenitrile?
The IUPAC name of 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]butanenitrile (CID 102898005) is 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]butanenitrile.
What is the SMILES notation for 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]butanenitrile?
The canonical SMILES for 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]butanenitrile is CC(CC#N)N(C)CC1CCC2(CCCC2)O1.
What is the InChIKey of 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]butanenitrile?
The InChIKey is NLJQUNPPINHFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-12(6-10-15)16(2)11-13-5-9-14(17-13)7-3-4-8-14/h12-13H,3-9,11H2,1-2H3.
What are the key properties of 3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]butanenitrile?
3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]butanenitrile has a molecular weight of 236.36 g/mol, XLogP of 2.71, 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]butanenitrile is sourced from PubChem (CID 102898005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).