3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine

C12H13BrN2O3 — CID 117498194

IUPAC3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine
SMILESCOCc1cc(Br)cc(OC)c1-c1cc(N)on1
InChIInChI=1S/C12H13BrN2O3/c1-16-6-7-3-8(13)4-10(17-2)12(7)9-5-11(14)18-15-9/h3-5H,6,14H2,1-2H3
InChIKeyKSPWFQCEUIFDFZ-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.84
Rot. Bonds4

About 3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine

3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine (PubChem CID 117498194) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine
PubChem CID117498194
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine
SMILESCOCc1cc(Br)cc(OC)c1-c1cc(N)on1
InChIInChI=1S/C12H13BrN2O3/c1-16-6-7-3-8(13)4-10(17-2)12(7)9-5-11(14)18-15-9/h3-5H,6,14H2,1-2H3
InChIKeyKSPWFQCEUIFDFZ-UHFFFAOYSA-N
XLogP2.84
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2,6-dimethoxy-4-(methoxymethyl)phenyl]-1,2-oxazol-5-amine
CID 117414895
3-[2,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2-oxazol-5-amine
CID 117414909
3-(2-bromo-4,6-dimethoxyphenyl)-1,2-oxazol-5-amine
CID 117481559
3-(4-bromo-2,5-dimethoxyphenyl)-1,2-oxazol-5-amine
CID 3407261
2-(5-amino-1,2-oxazol-3-yl)-3-bromo-6-methoxyphenol
CID 136931170
3-[4-fluoro-2-(methoxymethyl)phenyl]-1,2-oxazol-5-amine
CID 117317629
3-[5-(fluoromethyl)-2,4-dimethoxyphenyl]-1,2-oxazol-5-amine
CID 117383350
2-(5-amino-1,2-oxazol-3-yl)-4-bromo-6-methoxy-3-methylphenol
CID 136966354
3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]-1,2-oxazol-5-amine
CID 117409856
3-(2,7-dimethoxynaphthalen-1-yl)-1,2-oxazol-5-amine
CID 117428855
3-(5-bromo-2-fluoro-4-methoxyphenyl)-1,2-oxazol-5-amine
CID 117462618
3-(2,6-dimethoxy-3-methylphenyl)-1,2-oxazol-5-amine
CID 117340342

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine?
The IUPAC name of 3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine (CID 117498194) is 3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine.
What is the SMILES notation for 3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine?
The canonical SMILES for 3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine is COCc1cc(Br)cc(OC)c1-c1cc(N)on1.
What is the InChIKey of 3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine?
The InChIKey is KSPWFQCEUIFDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-16-6-7-3-8(13)4-10(17-2)12(7)9-5-11(14)18-15-9/h3-5H,6,14H2,1-2H3.
What are the key properties of 3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine?
3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine has a molecular weight of 313.15 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-methoxy-6-(methoxymethyl)phenyl]-1,2-oxazol-5-amine is sourced from PubChem (CID 117498194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).