3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile

C13H22N2O — CID 115248178

IUPAC3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile
SMILESN#CC1(CNCCC2CCCCC2)COC1
InChIInChI=1S/C13H22N2O/c14-8-13(10-16-11-13)9-15-7-6-12-4-2-1-3-5-12/h12,15H,1-7,9-11H2
InChIKeyZYNYZVMOCYOENG-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.09
Rot. Bonds5

About 3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile

3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile (PubChem CID 115248178) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile
PubChem CID115248178
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile
SMILESN#CC1(CNCCC2CCCCC2)COC1
InChIInChI=1S/C13H22N2O/c14-8-13(10-16-11-13)9-15-7-6-12-4-2-1-3-5-12/h12,15H,1-7,9-11H2
InChIKeyZYNYZVMOCYOENG-UHFFFAOYSA-N
XLogP2.09
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile (CID 115248178) is 3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile is N#CC1(CNCCC2CCCCC2)COC1.
What is the InChIKey of 3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile?
The InChIKey is ZYNYZVMOCYOENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c14-8-13(10-16-11-13)9-15-7-6-12-4-2-1-3-5-12/h12,15H,1-7,9-11H2.
What are the key properties of 3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile?
3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile has a molecular weight of 222.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclohexylethylamino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).