4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C17H19BrN2O2 — CID 135828898

IUPAC4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCC[C@H](/N=C/c1c(CO)cnc(C)c1O)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O2/c1-3-16(12-4-6-14(18)7-5-12)20-9-15-13(10-21)8-19-11(2)17(15)22/h4-9,16,21-22H,3,10H2,1-2H3/b20-9+/t16-/m0/s1
InChIKeyLSFNBJIOZKAXGH-FCASDWRQSA-N
MW363.26 g/mol
LogP3.92
Rot. Bonds5

About 4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 135828898) has the molecular formula C17H19BrN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID135828898
Molecular FormulaC17H19BrN2O2
Molecular Weight363.26 g/mol
Exact Mass362.06
IUPAC Name4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCC[C@H](/N=C/c1c(CO)cnc(C)c1O)c1ccc(Br)cc1
InChIInChI=1S/C17H19BrN2O2/c1-3-16(12-4-6-14(18)7-5-12)20-9-15-13(10-21)8-19-11(2)17(15)22/h4-9,16,21-22H,3,10H2,1-2H3/b20-9+/t16-/m0/s1
InChIKeyLSFNBJIOZKAXGH-FCASDWRQSA-N
XLogP3.92
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 135828898) is 4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is CC[C@H](/N=C/c1c(CO)cnc(C)c1O)c1ccc(Br)cc1.
What is the InChIKey of 4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is LSFNBJIOZKAXGH-FCASDWRQSA-N. The full InChI is InChI=1S/C17H19BrN2O2/c1-3-16(12-4-6-14(18)7-5-12)20-9-15-13(10-21)8-19-11(2)17(15)22/h4-9,16,21-22H,3,10H2,1-2H3/b20-9+/t16-/m0/s1.
What are the key properties of 4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 363.26 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 135828898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).