2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol

C14H19NO3 — CID 107711100

IUPAC2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol
SMILESCC(NC1CC2CCC1O2)c1c(O)cccc1O
InChIInChI=1S/C14H19NO3/c1-8(14-11(16)3-2-4-12(14)17)15-10-7-9-5-6-13(10)18-9/h2-4,8-10,13,15-17H,5-7H2,1H3
InChIKeyYHHXAQVJTDYDJP-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.07
Rot. Bonds3

About 2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol

2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol (PubChem CID 107711100) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol
PubChem CID107711100
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol
SMILESCC(NC1CC2CCC1O2)c1c(O)cccc1O
InChIInChI=1S/C14H19NO3/c1-8(14-11(16)3-2-4-12(14)17)15-10-7-9-5-6-13(10)18-9/h2-4,8-10,13,15-17H,5-7H2,1H3
InChIKeyYHHXAQVJTDYDJP-UHFFFAOYSA-N
XLogP2.07
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol (CID 107711100) is 2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol is CC(NC1CC2CCC1O2)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol?
The InChIKey is YHHXAQVJTDYDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-8(14-11(16)3-2-4-12(14)17)15-10-7-9-5-6-13(10)18-9/h2-4,8-10,13,15-17H,5-7H2,1H3.
What are the key properties of 2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol?
2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol has a molecular weight of 249.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(7-oxabicyclo[2.2.1]heptan-2-ylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107711100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).