3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane

C21H27BrN2O2 — CID 144602769

IUPAC3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane
SMILESCC.CC.COc1ccc(-c2c(-c3cc(Br)ccc3C)noc2N)cc1
InChIInChI=1S/C17H15BrN2O2.2C2H6/c1-10-3-6-12(18)9-14(10)16-15(17(19)22-20-16)11-4-7-13(21-2)8-5-11;2*1-2/h3-9H,19H2,1-2H3;2*1-2H3
InChIKeyOOSHYNXSULJFQT-UHFFFAOYSA-N
MW419.36 g/mol
LogP6.72
Rot. Bonds3

About 3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane

3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane (PubChem CID 144602769) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane.

Molecular Properties

Compound Name3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane
PubChem CID144602769
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane
SMILESCC.CC.COc1ccc(-c2c(-c3cc(Br)ccc3C)noc2N)cc1
InChIInChI=1S/C17H15BrN2O2.2C2H6/c1-10-3-6-12(18)9-14(10)16-15(17(19)22-20-16)11-4-7-13(21-2)8-5-11;2*1-2/h3-9H,19H2,1-2H3;2*1-2H3
InChIKeyOOSHYNXSULJFQT-UHFFFAOYSA-N
XLogP6.72
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-dibromophenyl)-4-(4-methylphenyl)-1,2-oxazol-5-amine
CID 114373473
3-(2,4-dibromophenyl)-4-(4-methylphenyl)-1,2-oxazol-5-amine
CID 107955338
3-(5-bromofuran-2-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine
CID 43335944
4-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-5-amine
CID 46227182
3-(2,5-dimethylphenyl)-4-(4-fluorophenyl)-1,2-oxazol-5-amine
CID 43158169
3-(2-bromo-3-methylphenyl)-4-(4-bromophenyl)-1,2-oxazol-5-amine
CID 107982866
3-(3-bromothiophen-2-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine
CID 63798656
3-(5-chlorofuran-2-yl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine
CID 106687953
4-(3-bromophenyl)-3-(2-methylphenyl)-1,2-oxazol-5-amine
CID 43560913
3-(3-bromophenyl)-4-(3-methoxyphenyl)-1,2-oxazol-5-amine
CID 61261442
4-(4-methoxyphenyl)-3-(1-methylimidazol-4-yl)-1,2-oxazol-5-amine
CID 107972754
3-(5-bromo-2-fluorophenyl)-4-(2-methylphenyl)-1,2-oxazol-5-amine
CID 43157955

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane?
The IUPAC name of 3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane (CID 144602769) is 3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane.
What is the SMILES notation for 3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane?
The canonical SMILES for 3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane is CC.CC.COc1ccc(-c2c(-c3cc(Br)ccc3C)noc2N)cc1.
What is the InChIKey of 3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane?
The InChIKey is OOSHYNXSULJFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O2.2C2H6/c1-10-3-6-12(18)9-14(10)16-15(17(19)22-20-16)11-4-7-13(21-2)8-5-11;2*1-2/h3-9H,19H2,1-2H3;2*1-2H3.
What are the key properties of 3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane?
3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane has a molecular weight of 419.36 g/mol, XLogP of 6.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methylphenyl)-4-(4-methoxyphenyl)-1,2-oxazol-5-amine;ethane is sourced from PubChem (CID 144602769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).