3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol

C16H14N2O3 — CID 61319717

IUPAC3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2cccc(-c3cnco3)c2)c1O
InChIInChI=1S/C16H14N2O3/c19-14-6-2-4-12(16(14)20)8-18-13-5-1-3-11(7-13)15-9-17-10-21-15/h1-7,9-10,18-20H,8H2
InChIKeyLILOZOSEBLHXMP-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.36
Rot. Bonds4

About 3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol

3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol (PubChem CID 61319717) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol
PubChem CID61319717
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Name3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2cccc(-c3cnco3)c2)c1O
InChIInChI=1S/C16H14N2O3/c19-14-6-2-4-12(16(14)20)8-18-13-5-1-3-11(7-13)15-9-17-10-21-15/h1-7,9-10,18-20H,8H2
InChIKeyLILOZOSEBLHXMP-UHFFFAOYSA-N
XLogP3.36
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-[[3-(1,3-oxazol-5-yl)anilino]methyl]pyridin-3-ol
CID 79157325
N-[(3-methylimidazol-4-yl)methyl]-3-(1,3-oxazol-5-yl)aniline
CID 66117073
N-[(5-bromothiophen-2-yl)methyl]-3-(1,3-oxazol-5-yl)aniline
CID 54865173
2-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]propanamide
CID 47265687
N-hexyl-3-(1,3-oxazol-5-yl)aniline
CID 54865068
2-[4-[[3-(1,3-oxazol-5-yl)anilino]methyl]phenoxy]acetamide
CID 75403914
2-amino-3,3-dimethyl-N-[3-(1,3-oxazol-5-yl)phenyl]butanamide
CID 76888066
2-bromo-N-[3-(1,3-oxazol-5-yl)phenyl]acetamide
CID 63678754
3-(1,3-oxazol-5-yl)-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62957900
tert-butyl N-[2-[3-(1,3-oxazol-5-yl)anilino]ethyl]carbamate
CID 103818671
(2S)-2-amino-4-methyl-N-[3-(1,3-oxazol-5-yl)phenyl]pentanamide
CID 61180352
N-[[2-methoxy-5-(1,3-oxazol-5-yl)phenyl]methyl]aniline
CID 173348993

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol (CID 61319717) is 3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol is Oc1cccc(CNc2cccc(-c3cnco3)c2)c1O.
What is the InChIKey of 3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol?
The InChIKey is LILOZOSEBLHXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3/c19-14-6-2-4-12(16(14)20)8-18-13-5-1-3-11(7-13)15-9-17-10-21-15/h1-7,9-10,18-20H,8H2.
What are the key properties of 3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol?
3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol has a molecular weight of 282.30 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1,3-oxazol-5-yl)anilino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61319717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).