3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine

C12H13BrN2O3 — CID 117498171

IUPAC3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine
SMILESCOc1cc(-c2cc(N)on2)c(OC)c(Br)c1C
InChIInChI=1S/C12H13BrN2O3/c1-6-9(16-2)4-7(12(17-3)11(6)13)8-5-10(14)18-15-8/h4-5H,14H2,1-3H3
InChIKeyJWDOUCSHDBVJRE-UHFFFAOYSA-N
MW313.15 g/mol
LogP3.01
Rot. Bonds3

About 3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine

3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine (PubChem CID 117498171) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine
PubChem CID117498171
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine
SMILESCOc1cc(-c2cc(N)on2)c(OC)c(Br)c1C
InChIInChI=1S/C12H13BrN2O3/c1-6-9(16-2)4-7(12(17-3)11(6)13)8-5-10(14)18-15-8/h4-5H,14H2,1-3H3
InChIKeyJWDOUCSHDBVJRE-UHFFFAOYSA-N
XLogP3.01
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,5-dimethoxy-3,4-dimethylphenyl)-1,2-oxazol-5-amine
CID 117373551
3-(3-bromo-2,4-dimethoxy-5-methylphenyl)-1,2-oxazol-5-amine
CID 117498173
3-(4-bromo-2,5-dimethoxyphenyl)-1,2-oxazol-5-amine
CID 3407261
3-(2-bromo-3-methoxy-5-methylphenyl)-1,2-oxazol-5-amine
CID 117454853
3-(5-chloro-2,3-dimethoxyphenyl)-1,2-oxazol-5-amine
CID 117389651
4-(5-amino-1,2-oxazol-3-yl)-5-bromo-2-methoxyphenol
CID 136931171
2-(5-amino-1,2-oxazol-3-yl)-4-methoxy-5-methylphenol
CID 136993797
3-(5-bromo-2-fluoro-4-methoxyphenyl)-1,2-oxazol-5-amine
CID 117462618
3-(5-bromo-2-methoxy-3-propan-2-ylphenyl)-1,2-oxazol-5-amine
CID 117496000
3-(2,3-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine
CID 117340291
3-(5-amino-1,2-oxazol-3-yl)-4,5-dimethoxybenzoic acid
CID 117414574
3-(4,5-dimethoxy-2-methylsulfanylphenyl)-1,2-oxazol-5-amine
CID 117419909

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine?
The IUPAC name of 3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine (CID 117498171) is 3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine.
What is the SMILES notation for 3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine?
The canonical SMILES for 3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine is COc1cc(-c2cc(N)on2)c(OC)c(Br)c1C.
What is the InChIKey of 3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine?
The InChIKey is JWDOUCSHDBVJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-6-9(16-2)4-7(12(17-3)11(6)13)8-5-10(14)18-15-8/h4-5H,14H2,1-3H3.
What are the key properties of 3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine?
3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine has a molecular weight of 313.15 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,5-dimethoxy-4-methylphenyl)-1,2-oxazol-5-amine is sourced from PubChem (CID 117498171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).