4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C16H17BrN2O2 — CID 135828836

IUPAC4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/[C@H](C)c2ccc(Br)cc2)c1O
InChIInChI=1S/C16H17BrN2O2/c1-10(12-3-5-14(17)6-4-12)19-8-15-13(9-20)7-18-11(2)16(15)21/h3-8,10,20-21H,9H2,1-2H3/b19-8+/t10-/m1/s1
InChIKeyMXOOYUNBNRMHHN-OQOREVAYSA-N
MW349.23 g/mol
LogP3.53
Rot. Bonds4

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

4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 135828836) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID135828836
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c(/C=N/[C@H](C)c2ccc(Br)cc2)c1O
InChIInChI=1S/C16H17BrN2O2/c1-10(12-3-5-14(17)6-4-12)19-8-15-13(9-20)7-18-11(2)16(15)21/h3-8,10,20-21H,9H2,1-2H3/b19-8+/t10-/m1/s1
InChIKeyMXOOYUNBNRMHHN-OQOREVAYSA-N
XLogP3.53
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1S)-1-(4-bromophenyl)propyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828898
5-(hydroxymethyl)-2-methyl-4-[[(1R)-1-(4-phenylphenyl)ethyl]iminomethyl]pyridin-3-ol
CID 135828878
4-[(1R)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]ethyl]benzenesulfonamide
CID 135828759
5-(hydroxymethyl)-2-methyl-4-[[(1S)-1-naphthalen-2-ylethyl]iminomethyl]pyridin-3-ol
CID 135828831
5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245
5-(hydroxymethyl)-2-methyl-4-[[(1R)-1-naphthalen-1-ylethyl]iminomethyl]pyridin-3-ol
CID 135828935
4-[[4-(4-bromophenoxy)phenyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828678
4-[(4-bromo-2-methylphenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135828774
(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid
CID 136825834
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 114985956
(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-4-sulfanylbutanoic acid
CID 137100248

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 135828836) is 4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c(/C=N/[C@H](C)c2ccc(Br)cc2)c1O.
What is the InChIKey of 4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is MXOOYUNBNRMHHN-OQOREVAYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-10(12-3-5-14(17)6-4-12)19-8-15-13(9-20)7-18-11(2)16(15)21/h3-8,10,20-21H,9H2,1-2H3/b19-8+/t10-/m1/s1.
What are the key properties of 4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 349.23 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(4-bromophenyl)ethyl]iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 135828836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).