4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol

C13H23NO2 — CID 81131289

IUPAC4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol
SMILESOC1(CNCC2CC=CCC2)CCOCC1
InChIInChI=1S/C13H23NO2/c15-13(6-8-16-9-7-13)11-14-10-12-4-2-1-3-5-12/h1-2,12,14-15H,3-11H2
InChIKeyHZBSJFXCIWPSEW-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.47
Rot. Bonds4

About 4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol

4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol (PubChem CID 81131289) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol
PubChem CID81131289
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol
SMILESOC1(CNCC2CC=CCC2)CCOCC1
InChIInChI=1S/C13H23NO2/c15-13(6-8-16-9-7-13)11-14-10-12-4-2-1-3-5-12/h1-2,12,14-15H,3-11H2
InChIKeyHZBSJFXCIWPSEW-UHFFFAOYSA-N
XLogP1.47
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol?
The IUPAC name of 4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol (CID 81131289) is 4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol?
The canonical SMILES for 4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol is OC1(CNCC2CC=CCC2)CCOCC1.
What is the InChIKey of 4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol?
The InChIKey is HZBSJFXCIWPSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c15-13(6-8-16-9-7-13)11-14-10-12-4-2-1-3-5-12/h1-2,12,14-15H,3-11H2.
What are the key properties of 4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol?
4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol has a molecular weight of 225.33 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclohex-3-en-1-ylmethylamino)methyl]oxan-4-ol is sourced from PubChem (CID 81131289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).