2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol

C15H19N2O2+ — CID 22660279

IUPAC2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol
SMILESCC(O)c1ccc(NCc2ccc[n+](C)c2)cc1O
InChIInChI=1S/C15H18N2O2/c1-11(18)14-6-5-13(8-15(14)19)16-9-12-4-3-7-17(2)10-12/h3-8,10-11,16,18H,9H2,1-2H3/p+1
InChIKeyDZGMDHMMWRBKJB-UHFFFAOYSA-O
MW259.33 g/mol
LogP1.88
Rot. Bonds4

About 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol

2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol (PubChem CID 22660279) has the molecular formula C15H19N2O2+ and a molecular weight of 259.33 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol
PubChem CID22660279
Molecular FormulaC15H19N2O2+
Molecular Weight259.33 g/mol
Exact Mass259.14
IUPAC Name2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol
SMILESCC(O)c1ccc(NCc2ccc[n+](C)c2)cc1O
InChIInChI=1S/C15H18N2O2/c1-11(18)14-6-5-13(8-15(14)19)16-9-12-4-3-7-17(2)10-12/h3-8,10-11,16,18H,9H2,1-2H3/p+1
InChIKeyDZGMDHMMWRBKJB-UHFFFAOYSA-O
XLogP1.88
TPSA56.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol?
The IUPAC name of 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol (CID 22660279) is 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol.
What is the SMILES notation for 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol?
The canonical SMILES for 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol is CC(O)c1ccc(NCc2ccc[n+](C)c2)cc1O.
What is the InChIKey of 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol?
The InChIKey is DZGMDHMMWRBKJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18N2O2/c1-11(18)14-6-5-13(8-15(14)19)16-9-12-4-3-7-17(2)10-12/h3-8,10-11,16,18H,9H2,1-2H3/p+1.
What are the key properties of 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol?
2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol has a molecular weight of 259.33 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-5-[(1-methylpyridin-1-ium-3-yl)methylamino]phenol is sourced from PubChem (CID 22660279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).