4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C20H17BrN2O3 — CID 135828678

IUPAC4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/c2ccc(Oc3ccc(Br)cc3)cc2)c1O
InChIInChI=1S/C20H17BrN2O3/c1-13-20(25)19(14(12-24)10-22-13)11-23-16-4-8-18(9-5-16)26-17-6-2-15(21)3-7-17/h2-11,24-25H,12H2,1H3/b23-11+
InChIKeyAFKTZXQIBDLXKF-FOKLQQMPSA-N
MW413.27 g/mol
LogP4.89
Rot. Bonds5

About 4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 135828678) has the molecular formula C20H17BrN2O3 and a molecular weight of 413.27 g/mol. Its IUPAC name is 4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID135828678
Molecular FormulaC20H17BrN2O3
Molecular Weight413.27 g/mol
Exact Mass412.04
IUPAC Name4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/c2ccc(Oc3ccc(Br)cc3)cc2)c1O
InChIInChI=1S/C20H17BrN2O3/c1-13-20(25)19(14(12-24)10-22-13)11-23-16-4-8-18(9-5-16)26-17-6-2-15(21)3-7-17/h2-11,24-25H,12H2,1H3/b23-11+
InChIKeyAFKTZXQIBDLXKF-FOKLQQMPSA-N
XLogP4.89
TPSA74.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-aminophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 146020844
4-[(4-bromo-2-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828774
5-(hydroxymethyl)-2-methyl-4-[(4-methylphenyl)iminomethyl]pyridin-3-ol;phosphoric acid
CID 172694491
4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828836
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898
4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828898
4-[(2-bromo-4-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828603
5-(hydroxymethyl)-2-methyl-4-[2-(4-methylphenoxy)ethyliminomethyl]pyridin-3-ol
CID 135828679
5-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 135828600
5-(hydroxymethyl)-2-methyl-4-[[4-(morpholin-4-ylmethyl)phenyl]iminomethyl]pyridin-3-ol
CID 135828932
4-[(2,3-dimethylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 5149631
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135855273

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 135828678) is 4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(/C=N/c2ccc(Oc3ccc(Br)cc3)cc2)c1O.
What is the InChIKey of 4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is AFKTZXQIBDLXKF-FOKLQQMPSA-N. The full InChI is InChI=1S/C20H17BrN2O3/c1-13-20(25)19(14(12-24)10-22-13)11-23-16-4-8-18(9-5-16)26-17-6-2-15(21)3-7-17/h2-11,24-25H,12H2,1H3/b23-11+.
What are the key properties of 4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 413.27 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 135828678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).