3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile

C12H22N2O2 — CID 63286499

IUPAC3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC1CCOCC1
InChIInChI=1S/C12H22N2O2/c1-15-10-7-14(6-2-5-13)11-12-3-8-16-9-4-12/h12H,2-4,6-11H2,1H3
InChIKeyGVHLASWDGNGKEY-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.28
Rot. Bonds7

About 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile

3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile (PubChem CID 63286499) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile
PubChem CID63286499
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)CC1CCOCC1
InChIInChI=1S/C12H22N2O2/c1-15-10-7-14(6-2-5-13)11-12-3-8-16-9-4-12/h12H,2-4,6-11H2,1H3
InChIKeyGVHLASWDGNGKEY-UHFFFAOYSA-N
XLogP1.28
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile (CID 63286499) is 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile is COCCN(CCC#N)CC1CCOCC1.
What is the InChIKey of 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile?
The InChIKey is GVHLASWDGNGKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-15-10-7-14(6-2-5-13)11-12-3-8-16-9-4-12/h12H,2-4,6-11H2,1H3.
What are the key properties of 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile?
3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile has a molecular weight of 226.32 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxyethyl(oxan-4-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 63286499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).