2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol

C16H13BrN2O2 — CID 63045032

IUPAC2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol
SMILESOc1ccc(CNc2ccc(-c3cnco3)cc2)cc1Br
InChIInChI=1S/C16H13BrN2O2/c17-14-7-11(1-6-15(14)20)8-19-13-4-2-12(3-5-13)16-9-18-10-21-16/h1-7,9-10,19-20H,8H2
InChIKeyLMCLEUWJOCDTSG-UHFFFAOYSA-N
MW345.20 g/mol
LogP4.42
Rot. Bonds4

About 2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol

2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol (PubChem CID 63045032) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol
PubChem CID63045032
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol
SMILESOc1ccc(CNc2ccc(-c3cnco3)cc2)cc1Br
InChIInChI=1S/C16H13BrN2O2/c17-14-7-11(1-6-15(14)20)8-19-13-4-2-12(3-5-13)16-9-18-10-21-16/h1-7,9-10,19-20H,8H2
InChIKeyLMCLEUWJOCDTSG-UHFFFAOYSA-N
XLogP4.42
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-4-(1,3-oxazol-5-yl)aniline
CID 60943832
2-bromo-4-[(4-methylanilino)methyl]phenol
CID 55025634
N-[(3-fluoro-4-methylphenyl)methyl]-4-(1,3-oxazol-5-yl)aniline
CID 63646400
2-bromo-4-[[4-(trifluoromethyl)anilino]methyl]phenol
CID 63046192
2-bromo-4-[(3-chloro-4-hydroxyanilino)methyl]phenol
CID 107677992
2-bromo-4-[[(6-pyrrolidin-1-yl-3-pyridinyl)amino]methyl]phenol
CID 63046580
2-bromo-4-[(4-bromo-3-methylanilino)methyl]phenol
CID 60962378
methyl 4-[(3-bromo-4-hydroxyphenyl)methylamino]benzoate
CID 63044845
4-[(3-bromo-4-hydroxyphenyl)methylamino]-2,6-dichlorophenol
CID 107678911
N-[(4-chloro-2-methylphenyl)methyl]-4-(1,3-oxazol-5-yl)aniline
CID 104854359
5-(4-bromophenyl)-1,3-oxazole
CID 2776418
4-[(3-bromo-4-hydroxyphenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788143

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol (CID 63045032) is 2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol is Oc1ccc(CNc2ccc(-c3cnco3)cc2)cc1Br.
What is the InChIKey of 2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol?
The InChIKey is LMCLEUWJOCDTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-14-7-11(1-6-15(14)20)8-19-13-4-2-12(3-5-13)16-9-18-10-21-16/h1-7,9-10,19-20H,8H2.
What are the key properties of 2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol?
2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol has a molecular weight of 345.20 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[4-(1,3-oxazol-5-yl)anilino]methyl]phenol is sourced from PubChem (CID 63045032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).