4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol

C13H14N2O2 — CID 28669626

IUPAC4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCc2ccncc2)c(O)c1
InChIInChI=1S/C13H14N2O2/c16-12-2-1-11(13(17)7-12)9-15-8-10-3-5-14-6-4-10/h1-7,15-17H,8-9H2
InChIKeyHLXLEDRHLWZARU-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.78
Rot. Bonds4

About 4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol

4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol (PubChem CID 28669626) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol
PubChem CID28669626
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol
SMILESOc1ccc(CNCc2ccncc2)c(O)c1
InChIInChI=1S/C13H14N2O2/c16-12-2-1-11(13(17)7-12)9-15-8-10-3-5-14-6-4-10/h1-7,15-17H,8-9H2
InChIKeyHLXLEDRHLWZARU-UHFFFAOYSA-N
XLogP1.78
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol (CID 28669626) is 4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol is Oc1ccc(CNCc2ccncc2)c(O)c1.
What is the InChIKey of 4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol?
The InChIKey is HLXLEDRHLWZARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c16-12-2-1-11(13(17)7-12)9-15-8-10-3-5-14-6-4-10/h1-7,15-17H,8-9H2.
What are the key properties of 4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol?
4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol has a molecular weight of 230.27 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyridin-4-ylmethylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 28669626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).