3-[methyl(oxan-4-yl)amino]propanenitrile

C9H16N2O — CID 43611148

IUPAC3-[methyl(oxan-4-yl)amino]propanenitrile
SMILESCN(CCC#N)C1CCOCC1
InChIInChI=1S/C9H16N2O/c1-11(6-2-5-10)9-3-7-12-8-4-9/h9H,2-4,6-8H2,1H3
InChIKeyGXGXGQYVNYRXOW-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.01
Rot. Bonds3

About 3-[methyl(oxan-4-yl)amino]propanenitrile

3-[methyl(oxan-4-yl)amino]propanenitrile (PubChem CID 43611148) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-[methyl(oxan-4-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl(oxan-4-yl)amino]propanenitrile
PubChem CID43611148
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-[methyl(oxan-4-yl)amino]propanenitrile
SMILESCN(CCC#N)C1CCOCC1
InChIInChI=1S/C9H16N2O/c1-11(6-2-5-10)9-3-7-12-8-4-9/h9H,2-4,6-8H2,1H3
InChIKeyGXGXGQYVNYRXOW-UHFFFAOYSA-N
XLogP1.01
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-4-yl)amino]propanenitrile?
The IUPAC name of 3-[methyl(oxan-4-yl)amino]propanenitrile (CID 43611148) is 3-[methyl(oxan-4-yl)amino]propanenitrile.
What is the SMILES notation for 3-[methyl(oxan-4-yl)amino]propanenitrile?
The canonical SMILES for 3-[methyl(oxan-4-yl)amino]propanenitrile is CN(CCC#N)C1CCOCC1.
What is the InChIKey of 3-[methyl(oxan-4-yl)amino]propanenitrile?
The InChIKey is GXGXGQYVNYRXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-11(6-2-5-10)9-3-7-12-8-4-9/h9H,2-4,6-8H2,1H3.
What are the key properties of 3-[methyl(oxan-4-yl)amino]propanenitrile?
3-[methyl(oxan-4-yl)amino]propanenitrile has a molecular weight of 168.24 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-4-yl)amino]propanenitrile is sourced from PubChem (CID 43611148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).