3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile

C13H23N3O — CID 115248184

IUPAC3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESCN1CCCC(CCNCC2(C#N)COC2)C1
InChIInChI=1S/C13H23N3O/c1-16-6-2-3-12(7-16)4-5-15-9-13(8-14)10-17-11-13/h12,15H,2-7,9-11H2,1H3
InChIKeySZIAQGNGBYKKJS-UHFFFAOYSA-N
MW237.35 g/mol
LogP0.85
Rot. Bonds5

About 3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile

3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile (PubChem CID 115248184) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile
PubChem CID115248184
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile
SMILESCN1CCCC(CCNCC2(C#N)COC2)C1
InChIInChI=1S/C13H23N3O/c1-16-6-2-3-12(7-16)4-5-15-9-13(8-14)10-17-11-13/h12,15H,2-7,9-11H2,1H3
InChIKeySZIAQGNGBYKKJS-UHFFFAOYSA-N
XLogP0.85
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile (CID 115248184) is 3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile is CN1CCCC(CCNCC2(C#N)COC2)C1.
What is the InChIKey of 3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile?
The InChIKey is SZIAQGNGBYKKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-16-6-2-3-12(7-16)4-5-15-9-13(8-14)10-17-11-13/h12,15H,2-7,9-11H2,1H3.
What are the key properties of 3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile?
3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile has a molecular weight of 237.35 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-methylpiperidin-3-yl)ethylamino]methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115248184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).