4-[(2-hydroxyanilino)methyl]benzene-1,3-diol

C13H13NO3 — CID 21321428

IUPAC4-[(2-hydroxyanilino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2ccccc2O)c(O)c1
InChIInChI=1S/C13H13NO3/c15-10-6-5-9(13(17)7-10)8-14-11-3-1-2-4-12(11)16/h1-7,14-17H,8H2
InChIKeyXIULAKRHMOMLNX-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.42
Rot. Bonds3

About 4-[(2-hydroxyanilino)methyl]benzene-1,3-diol

4-[(2-hydroxyanilino)methyl]benzene-1,3-diol (PubChem CID 21321428) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-[(2-hydroxyanilino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(2-hydroxyanilino)methyl]benzene-1,3-diol
PubChem CID21321428
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-[(2-hydroxyanilino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNc2ccccc2O)c(O)c1
InChIInChI=1S/C13H13NO3/c15-10-6-5-9(13(17)7-10)8-14-11-3-1-2-4-12(11)16/h1-7,14-17H,8H2
InChIKeyXIULAKRHMOMLNX-UHFFFAOYSA-N
XLogP2.42
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,3-difluoroanilino)methyl]benzene-1,3-diol
CID 61075014
4-[(2-methylsulfonylanilino)methyl]benzene-1,3-diol
CID 43724642
4-[(2-thiophen-2-ylanilino)methyl]benzene-1,3-diol
CID 43724508
4-[(2-propoxyanilino)methyl]benzene-1,3-diol
CID 43682277
4-[(2,1,3-benzoselenadiazol-4-ylamino)methyl]benzene-1,3-diol
CID 43715923
4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
2-[(2,4-dihydroxyphenyl)methylamino]-6-methylbenzonitrile
CID 107802963
4-(naphthalen-1-ylmethylamino)benzene-1,3-diol
CID 69009648
4-(benzylamino)benzene-1,3-diol
CID 21321415
4-[(hydroxyamino)methyl]benzene-1,3-diol
CID 10261303
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
4-[[(2-pyrazol-1-yl-3-pyridinyl)amino]methyl]benzene-1,3-diol
CID 43736967

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxyanilino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(2-hydroxyanilino)methyl]benzene-1,3-diol (CID 21321428) is 4-[(2-hydroxyanilino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(2-hydroxyanilino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(2-hydroxyanilino)methyl]benzene-1,3-diol is Oc1ccc(CNc2ccccc2O)c(O)c1.
What is the InChIKey of 4-[(2-hydroxyanilino)methyl]benzene-1,3-diol?
The InChIKey is XIULAKRHMOMLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c15-10-6-5-9(13(17)7-10)8-14-11-3-1-2-4-12(11)16/h1-7,14-17H,8H2.
What are the key properties of 4-[(2-hydroxyanilino)methyl]benzene-1,3-diol?
4-[(2-hydroxyanilino)methyl]benzene-1,3-diol has a molecular weight of 231.25 g/mol, XLogP of 2.42, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyanilino)methyl]benzene-1,3-diol is sourced from PubChem (CID 21321428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).