5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol

C17H20N2O3 — CID 135828679

IUPAC5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol
SMILESCc1ccc(OCC/N=C/c2c(CO)cnc(C)c2O)cc1
InChIInChI=1S/C17H20N2O3/c1-12-3-5-15(6-4-12)22-8-7-18-10-16-14(11-20)9-19-13(2)17(16)21/h3-6,9-10,20-21H,7-8,11H2,1-2H3/b18-10+
InChIKeyNCRNRLAGCZLIRE-VCHYOVAHSA-N
MW300.36 g/mol
LogP2.39
Rot. Bonds6

About 5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol

5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol (PubChem CID 135828679) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol
PubChem CID135828679
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol
SMILESCc1ccc(OCC/N=C/c2c(CO)cnc(C)c2O)cc1
InChIInChI=1S/C17H20N2O3/c1-12-3-5-15(6-4-12)22-8-7-18-10-16-14(11-20)9-19-13(2)17(16)21/h3-6,9-10,20-21H,7-8,11H2,1-2H3/b18-10+
InChIKeyNCRNRLAGCZLIRE-VCHYOVAHSA-N
XLogP2.39
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol?
The IUPAC name of 5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol (CID 135828679) is 5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol.
What is the SMILES notation for 5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol?
The canonical SMILES for 5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol is Cc1ccc(OCC/N=C/c2c(CO)cnc(C)c2O)cc1.
What is the InChIKey of 5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol?
The InChIKey is NCRNRLAGCZLIRE-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-12-3-5-15(6-4-12)22-8-7-18-10-16-14(11-20)9-19-13(2)17(16)21/h3-6,9-10,20-21H,7-8,11H2,1-2H3/b18-10+.
What are the key properties of 5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol?
5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol has a molecular weight of 300.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol is sourced from PubChem (CID 135828679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).