2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol

C13H13NO4 — CID 21321371

IUPAC2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol
SMILESOc1cccc(NCc2c(O)cc(O)cc2O)c1
InChIInChI=1S/C13H13NO4/c15-9-3-1-2-8(4-9)14-7-11-12(17)5-10(16)6-13(11)18/h1-6,14-18H,7H2
InChIKeyJROPYDIHDOLFCL-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.12
Rot. Bonds3

About 2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol

2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol (PubChem CID 21321371) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol
PubChem CID21321371
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol
SMILESOc1cccc(NCc2c(O)cc(O)cc2O)c1
InChIInChI=1S/C13H13NO4/c15-9-3-1-2-8(4-9)14-7-11-12(17)5-10(16)6-13(11)18/h1-6,14-18H,7H2
InChIKeyJROPYDIHDOLFCL-UHFFFAOYSA-N
XLogP2.12
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4,6-trimethylphenyl)methylamino]phenol
CID 28722294
3-[(3-hydroxyanilino)methyl]phenol
CID 21321439
3-[(2-chloro-6-fluorophenyl)methylamino]phenol
CID 28722844
3-(ethylamino)phenol
CID 578991
3-[(2-methylphenyl)methylamino]phenol
CID 28722272
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]phenol
CID 64578022
3-[(2,3-difluorophenyl)methylamino]phenol
CID 63667379
3-[[5-(aminomethyl)furan-2-yl]methylamino]phenol
CID 105472420
2-(3-hydroxyanilino)acetohydrazide
CID 132888164
3-[(5-methyl-2-pyridinyl)methylamino]phenol
CID 81311516
3-[(3-amino-2-pyridinyl)methylamino]phenol
CID 105468639
3-[(2-methyl-3-pyridinyl)methylamino]phenol
CID 99790074

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol (CID 21321371) is 2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol is Oc1cccc(NCc2c(O)cc(O)cc2O)c1.
What is the InChIKey of 2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol?
The InChIKey is JROPYDIHDOLFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c15-9-3-1-2-8(4-9)14-7-11-12(17)5-10(16)6-13(11)18/h1-6,14-18H,7H2.
What are the key properties of 2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol?
2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol has a molecular weight of 247.25 g/mol, XLogP of 2.12, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyanilino)methyl]benzene-1,3,5-triol is sourced from PubChem (CID 21321371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).