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

C10H18N2O — CID 60914319

IUPAC3-[methyl(oxan-4-yl)amino]butanenitrile
SMILESCC(CC#N)N(C)C1CCOCC1
InChIInChI=1S/C10H18N2O/c1-9(3-6-11)12(2)10-4-7-13-8-5-10/h9-10H,3-5,7-8H2,1-2H3
InChIKeyRPOQEMOJIBGPAD-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.40
Rot. Bonds3

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

3-[methyl(oxan-4-yl)amino]butanenitrile (PubChem CID 60914319) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-[methyl(oxan-4-yl)amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl(oxan-4-yl)amino]butanenitrile
PubChem CID60914319
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name3-[methyl(oxan-4-yl)amino]butanenitrile
SMILESCC(CC#N)N(C)C1CCOCC1
InChIInChI=1S/C10H18N2O/c1-9(3-6-11)12(2)10-4-7-13-8-5-10/h9-10H,3-5,7-8H2,1-2H3
InChIKeyRPOQEMOJIBGPAD-UHFFFAOYSA-N
XLogP1.40
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.40
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]butanenitrile?
The IUPAC name of 3-[methyl(oxan-4-yl)amino]butanenitrile (CID 60914319) is 3-[methyl(oxan-4-yl)amino]butanenitrile.
What is the SMILES notation for 3-[methyl(oxan-4-yl)amino]butanenitrile?
The canonical SMILES for 3-[methyl(oxan-4-yl)amino]butanenitrile is CC(CC#N)N(C)C1CCOCC1.
What is the InChIKey of 3-[methyl(oxan-4-yl)amino]butanenitrile?
The InChIKey is RPOQEMOJIBGPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-9(3-6-11)12(2)10-4-7-13-8-5-10/h9-10H,3-5,7-8H2,1-2H3.
What are the key properties of 3-[methyl(oxan-4-yl)amino]butanenitrile?
3-[methyl(oxan-4-yl)amino]butanenitrile has a molecular weight of 182.27 g/mol, XLogP of 1.40, 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]butanenitrile is sourced from PubChem (CID 60914319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).