4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol

C12H21NO3 — CID 81131279

IUPAC4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol
SMILESOC1(CNCC2CCC=CO2)CCOCC1
InChIInChI=1S/C12H21NO3/c14-12(4-7-15-8-5-12)10-13-9-11-3-1-2-6-16-11/h2,6,11,13-14H,1,3-5,7-10H2
InChIKeyJBHITWPNSSDRQF-UHFFFAOYSA-N
MW227.30 g/mol
LogP0.81
Rot. Bonds4

About 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol

4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol (PubChem CID 81131279) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol
PubChem CID81131279
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol
SMILESOC1(CNCC2CCC=CO2)CCOCC1
InChIInChI=1S/C12H21NO3/c14-12(4-7-15-8-5-12)10-13-9-11-3-1-2-6-16-11/h2,6,11,13-14H,1,3-5,7-10H2
InChIKeyJBHITWPNSSDRQF-UHFFFAOYSA-N
XLogP0.81
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol?
The IUPAC name of 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol (CID 81131279) is 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol.
What is the SMILES notation for 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol?
The canonical SMILES for 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol is OC1(CNCC2CCC=CO2)CCOCC1.
What is the InChIKey of 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol?
The InChIKey is JBHITWPNSSDRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c14-12(4-7-15-8-5-12)10-13-9-11-3-1-2-6-16-11/h2,6,11,13-14H,1,3-5,7-10H2.
What are the key properties of 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol?
4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol has a molecular weight of 227.30 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydro-2H-pyran-2-ylmethylamino)methyl]oxan-4-ol is sourced from PubChem (CID 81131279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).