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

C13H15BrN2O3 — CID 79556122

IUPAC4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine
SMILESCCOc1ccc(-c2onc(N)c2Br)cc1OCC
InChIInChI=1S/C13H15BrN2O3/c1-3-17-9-6-5-8(7-10(9)18-4-2)12-11(14)13(15)16-19-12/h5-7H,3-4H2,1-2H3,(H2,15,16)
InChIKeyGQHSYCCCQNUOIJ-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.48
Rot. Bonds5

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

4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine (PubChem CID 79556122) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine.

Molecular Properties

Compound Name4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine
PubChem CID79556122
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine
SMILESCCOc1ccc(-c2onc(N)c2Br)cc1OCC
InChIInChI=1S/C13H15BrN2O3/c1-3-17-9-6-5-8(7-10(9)18-4-2)12-11(14)13(15)16-19-12/h5-7H,3-4H2,1-2H3,(H2,15,16)
InChIKeyGQHSYCCCQNUOIJ-UHFFFAOYSA-N
XLogP3.48
TPSA70.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine?
The IUPAC name of 4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine (CID 79556122) is 4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine.
What is the SMILES notation for 4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine?
The canonical SMILES for 4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine is CCOc1ccc(-c2onc(N)c2Br)cc1OCC.
What is the InChIKey of 4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine?
The InChIKey is GQHSYCCCQNUOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-3-17-9-6-5-8(7-10(9)18-4-2)12-11(14)13(15)16-19-12/h5-7H,3-4H2,1-2H3,(H2,15,16).
What are the key properties of 4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine?
4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine has a molecular weight of 327.18 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(3,4-diethoxyphenyl)-1,2-oxazol-3-amine is sourced from PubChem (CID 79556122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).