3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile

C12H22N2O — CID 55247926

IUPAC3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile
SMILESCCC(CC#N)N(C)CC1CCOCC1
InChIInChI=1S/C12H22N2O/c1-3-12(4-7-13)14(2)10-11-5-8-15-9-6-11/h11-12H,3-6,8-10H2,1-2H3
InChIKeyJDHBDZLSFCCGAV-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.04
Rot. Bonds5

About 3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile

3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile (PubChem CID 55247926) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile.

Molecular Properties

Compound Name3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile
PubChem CID55247926
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile
SMILESCCC(CC#N)N(C)CC1CCOCC1
InChIInChI=1S/C12H22N2O/c1-3-12(4-7-13)14(2)10-11-5-8-15-9-6-11/h11-12H,3-6,8-10H2,1-2H3
InChIKeyJDHBDZLSFCCGAV-UHFFFAOYSA-N
XLogP2.04
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.04
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-ylmethyl)amino]pentanenitrile?
The IUPAC name of 3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile (CID 55247926) is 3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile.
What is the SMILES notation for 3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile?
The canonical SMILES for 3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile is CCC(CC#N)N(C)CC1CCOCC1.
What is the InChIKey of 3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile?
The InChIKey is JDHBDZLSFCCGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-3-12(4-7-13)14(2)10-11-5-8-15-9-6-11/h11-12H,3-6,8-10H2,1-2H3.
What are the key properties of 3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile?
3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile has a molecular weight of 210.32 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-4-ylmethyl)amino]pentanenitrile is sourced from PubChem (CID 55247926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).