2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol

C13H17Br2NO2 — CID 135765331

IUPAC2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol
SMILESCC(C)(C)[C@@H](CO)/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H17Br2NO2/c1-13(2,3)11(7-17)16-6-8-4-9(14)5-10(15)12(8)18/h4-6,11,17-18H,7H2,1-3H3/b16-6+/t11-/m1/s1
InChIKeySTJQSHKMNIJTMA-OHUUDMDPSA-N
MW379.09 g/mol
LogP3.74
Rot. Bonds3

About 2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol

2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol (PubChem CID 135765331) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is 2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol
PubChem CID135765331
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC Name2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol
SMILESCC(C)(C)[C@@H](CO)/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C13H17Br2NO2/c1-13(2,3)11(7-17)16-6-8-4-9(14)5-10(15)12(8)18/h4-6,11,17-18H,7H2,1-3H3/b16-6+/t11-/m1/s1
InChIKeySTJQSHKMNIJTMA-OHUUDMDPSA-N
XLogP3.74
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-6-[[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]methylidene]-1-cyclohexa-2,4-dienone
CID 781683
3,5-Dibromosalicylaldoxime
CID 548439
CID 4849185
CID 4849185
2,4-Dibromo-6-(2-methoxyethyliminomethyl)phenol
CID 4850802
3,5-Dibromo-2-hydroxybenzaldehyde oxime
CID 135620029
4-Bromo-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one
CID 300886
2,4-dibromo-6-[(E)-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135459439
4-Bromo-2-[(tert-butylimino)methyl]phenol
CID 681182
4-Bromo-2-(((2-hydroxyethyl)imino)methyl)phenol
CID 135832921
2,4-Dibromo-6-(methyliminomethyl)phenol
CID 136501183
Diethyl 2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanedioate
CID 164687243
2,4-dibromo-6-[(Z)-hydroxyiminomethyl]phenol
CID 135741554

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol?
The IUPAC name of 2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol (CID 135765331) is 2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol?
The canonical SMILES for 2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol is CC(C)(C)[C@@H](CO)/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of 2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol?
The InChIKey is STJQSHKMNIJTMA-OHUUDMDPSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-13(2,3)11(7-17)16-6-8-4-9(14)5-10(15)12(8)18/h4-6,11,17-18H,7H2,1-3H3/b16-6+/t11-/m1/s1.
What are the key properties of 2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol?
2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol has a molecular weight of 379.09 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]iminomethyl]phenol is sourced from PubChem (CID 135765331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).