2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol

C12H14N2O3 — CID 106415565

IUPAC2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol
SMILESCC(NCc1ccno1)c1c(O)cccc1O
InChIInChI=1S/C12H14N2O3/c1-8(13-7-9-5-6-14-17-9)12-10(15)3-2-4-11(12)16/h2-6,8,13,15-16H,7H2,1H3
InChIKeyCCAJSIJVAKFOPI-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.94
Rot. Bonds4

About 2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol

2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol (PubChem CID 106415565) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol
PubChem CID106415565
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol
SMILESCC(NCc1ccno1)c1c(O)cccc1O
InChIInChI=1S/C12H14N2O3/c1-8(13-7-9-5-6-14-17-9)12-10(15)3-2-4-11(12)16/h2-6,8,13,15-16H,7H2,1H3
InChIKeyCCAJSIJVAKFOPI-UHFFFAOYSA-N
XLogP1.94
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol (CID 106415565) is 2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol is CC(NCc1ccno1)c1c(O)cccc1O.
What is the InChIKey of 2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol?
The InChIKey is CCAJSIJVAKFOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8(13-7-9-5-6-14-17-9)12-10(15)3-2-4-11(12)16/h2-6,8,13,15-16H,7H2,1H3.
What are the key properties of 2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol?
2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol has a molecular weight of 234.25 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 106415565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).