2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol

C12H14N2O3 — CID 81171172

IUPAC2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol
SMILESCC(NCc1ccon1)c1cc(O)ccc1O
InChIInChI=1S/C12H14N2O3/c1-8(13-7-9-4-5-17-14-9)11-6-10(15)2-3-12(11)16/h2-6,8,13,15-16H,7H2,1H3
InChIKeyKTAIJYKLNURXNS-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.94
Rot. Bonds4

About 2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol

2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol (PubChem CID 81171172) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol
PubChem CID81171172
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol
SMILESCC(NCc1ccon1)c1cc(O)ccc1O
InChIInChI=1S/C12H14N2O3/c1-8(13-7-9-4-5-17-14-9)11-6-10(15)2-3-12(11)16/h2-6,8,13,15-16H,7H2,1H3
InChIKeyKTAIJYKLNURXNS-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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[1-(1,2-oxazol-3-ylmethylamino)ethyl]phenol
CID 81170192
3-[1-(1,2-oxazol-3-ylmethylamino)ethyl]phenol
CID 81170422
1-(2,5-dimethylfuran-3-yl)-N-(1,2-oxazol-3-ylmethyl)ethanamine
CID 81171094
2-[1-(1,2-oxazol-5-ylmethylamino)ethyl]benzene-1,4-diol
CID 114185959
4-bromo-2-[1-(1,2-oxazol-3-ylmethylamino)propyl]phenol
CID 81169879
3-methyl-N-(1,2-oxazol-3-ylmethyl)butan-2-amine
CID 81171315
1-(3,4-dimethylphenyl)-N-(1,2-oxazol-3-ylmethyl)ethanamine
CID 81171162
2-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzene-1,4-diol
CID 55097894
4-methyl-2-[1-[(2-methylpyrimidin-4-yl)methylamino]ethyl]phenol
CID 54902017
2-[1-[(2-hydroxy-2-methylpropyl)amino]ethyl]benzene-1,4-diol
CID 65102724
2-[1-[2-(dimethylamino)propylamino]ethyl]benzene-1,4-diol
CID 54913339
2-(1,2-oxazol-3-ylmethylamino)-N-propan-2-ylpropanamide
CID 81177101

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol (CID 81171172) is 2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol is CC(NCc1ccon1)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol?
The InChIKey is KTAIJYKLNURXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-8(13-7-9-4-5-17-14-9)11-6-10(15)2-3-12(11)16/h2-6,8,13,15-16H,7H2,1H3.
What are the key properties of 2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-diol?
2-[1-(1,2-oxazol-3-ylmethylamino)ethyl]benzene-1,4-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-3-ylmethylamino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 81171172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).