2-(cyclohexylamino)-4,4-dimethoxybutanenitrile

C12H22N2O2 — CID 66269206

IUPAC2-(cyclohexylamino)-4,4-dimethoxybutanenitrile
SMILESCOC(CC(C#N)NC1CCCCC1)OC
InChIInChI=1S/C12H22N2O2/c1-15-12(16-2)8-11(9-13)14-10-6-4-3-5-7-10/h10-12,14H,3-8H2,1-2H3
InChIKeyYUCFAIGNHGXXDS-UHFFFAOYSA-N
MW226.32 g/mol
LogP1.81
Rot. Bonds6

About 2-(cyclohexylamino)-4,4-dimethoxybutanenitrile

2-(cyclohexylamino)-4,4-dimethoxybutanenitrile (PubChem CID 66269206) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(cyclohexylamino)-4,4-dimethoxybutanenitrile.

Molecular Properties

Compound Name2-(cyclohexylamino)-4,4-dimethoxybutanenitrile
PubChem CID66269206
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name2-(cyclohexylamino)-4,4-dimethoxybutanenitrile
SMILESCOC(CC(C#N)NC1CCCCC1)OC
InChIInChI=1S/C12H22N2O2/c1-15-12(16-2)8-11(9-13)14-10-6-4-3-5-7-10/h10-12,14H,3-8H2,1-2H3
InChIKeyYUCFAIGNHGXXDS-UHFFFAOYSA-N
XLogP1.81
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-4,4-dimethoxybutanenitrile?
The IUPAC name of 2-(cyclohexylamino)-4,4-dimethoxybutanenitrile (CID 66269206) is 2-(cyclohexylamino)-4,4-dimethoxybutanenitrile.
What is the SMILES notation for 2-(cyclohexylamino)-4,4-dimethoxybutanenitrile?
The canonical SMILES for 2-(cyclohexylamino)-4,4-dimethoxybutanenitrile is COC(CC(C#N)NC1CCCCC1)OC.
What is the InChIKey of 2-(cyclohexylamino)-4,4-dimethoxybutanenitrile?
The InChIKey is YUCFAIGNHGXXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-15-12(16-2)8-11(9-13)14-10-6-4-3-5-7-10/h10-12,14H,3-8H2,1-2H3.
What are the key properties of 2-(cyclohexylamino)-4,4-dimethoxybutanenitrile?
2-(cyclohexylamino)-4,4-dimethoxybutanenitrile has a molecular weight of 226.32 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-4,4-dimethoxybutanenitrile is sourced from PubChem (CID 66269206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).