4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol

C16H15N3O2 — CID 91142049

IUPAC4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol
SMILESOc1ccc(NC(c2ccccc2)c2cnc[nH]2)c(O)c1
InChIInChI=1S/C16H15N3O2/c20-12-6-7-13(15(21)8-12)19-16(14-9-17-10-18-14)11-4-2-1-3-5-11/h1-10,16,19-21H,(H,17,18)
InChIKeyXJTQXQKZDALUQA-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.02
Rot. Bonds4

About 4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol

4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol (PubChem CID 91142049) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol
PubChem CID91142049
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol
SMILESOc1ccc(NC(c2ccccc2)c2cnc[nH]2)c(O)c1
InChIInChI=1S/C16H15N3O2/c20-12-6-7-13(15(21)8-12)19-16(14-9-17-10-18-14)11-4-2-1-3-5-11/h1-10,16,19-21H,(H,17,18)
InChIKeyXJTQXQKZDALUQA-UHFFFAOYSA-N
XLogP3.02
TPSA81.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol?
The IUPAC name of 4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol (CID 91142049) is 4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol.
What is the SMILES notation for 4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol?
The canonical SMILES for 4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol is Oc1ccc(NC(c2ccccc2)c2cnc[nH]2)c(O)c1.
What is the InChIKey of 4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol?
The InChIKey is XJTQXQKZDALUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c20-12-6-7-13(15(21)8-12)19-16(14-9-17-10-18-14)11-4-2-1-3-5-11/h1-10,16,19-21H,(H,17,18).
What are the key properties of 4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol?
4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol has a molecular weight of 281.32 g/mol, XLogP of 3.02, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1H-imidazol-5-yl(phenyl)methyl]amino]benzene-1,3-diol is sourced from PubChem (CID 91142049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).