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

C12H20N2O — CID 115248177

IUPAC3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile
SMILESN#CC1(CNCCC2CCCC2)COC1
InChIInChI=1S/C12H20N2O/c13-7-12(9-15-10-12)8-14-6-5-11-3-1-2-4-11/h11,14H,1-6,8-10H2
InChIKeyHJGSMPJEPXXXIX-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.70
Rot. Bonds5

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

3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile (PubChem CID 115248177) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile
PubChem CID115248177
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile
SMILESN#CC1(CNCCC2CCCC2)COC1
InChIInChI=1S/C12H20N2O/c13-7-12(9-15-10-12)8-14-6-5-11-3-1-2-4-11/h11,14H,1-6,8-10H2
InChIKeyHJGSMPJEPXXXIX-UHFFFAOYSA-N
XLogP1.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.70
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-cyclopentylethylamino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile (CID 115248177) is 3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile is N#CC1(CNCCC2CCCC2)COC1.
What is the InChIKey of 3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile?
The InChIKey is HJGSMPJEPXXXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c13-7-12(9-15-10-12)8-14-6-5-11-3-1-2-4-11/h11,14H,1-6,8-10H2.
What are the key properties of 3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile?
3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile has a molecular weight of 208.30 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopentylethylamino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).