3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol

C13H23NO2 — CID 115742171

IUPAC3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol
SMILESOC1CCCC(CNCC2=CCCOC2)C1
InChIInChI=1S/C13H23NO2/c15-13-5-1-3-11(7-13)8-14-9-12-4-2-6-16-10-12/h4,11,13-15H,1-3,5-10H2
InChIKeySEMHQPGTLXYEJT-UHFFFAOYSA-N
MW225.33 g/mol
LogP1.47
Rot. Bonds4

About 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol

3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol (PubChem CID 115742171) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol
PubChem CID115742171
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol
SMILESOC1CCCC(CNCC2=CCCOC2)C1
InChIInChI=1S/C13H23NO2/c15-13-5-1-3-11(7-13)8-14-9-12-4-2-6-16-10-12/h4,11,13-15H,1-3,5-10H2
InChIKeySEMHQPGTLXYEJT-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 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol?
The IUPAC name of 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol (CID 115742171) is 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol is OC1CCCC(CNCC2=CCCOC2)C1.
What is the InChIKey of 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol?
The InChIKey is SEMHQPGTLXYEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c15-13-5-1-3-11(7-13)8-14-9-12-4-2-6-16-10-12/h4,11,13-15H,1-3,5-10H2.
What are the key properties of 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol?
3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-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 3-[(3,6-dihydro-2H-pyran-5-ylmethylamino)methyl]cyclohexan-1-ol is sourced from PubChem (CID 115742171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).