4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine

C16H13Br2ClN2O2 — CID 91673542

IUPAC4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine
SMILESCCc1c(Br)c(N)c(Br)c2nc(-c3ccc(OC)c(Cl)c3)oc12
InChIInChI=1S/C16H13Br2ClN2O2/c1-3-8-11(17)13(20)12(18)14-15(8)23-16(21-14)7-4-5-10(22-2)9(19)6-7/h4-6H,3,20H2,1-2H3
InChIKeyHMHFIYAFXNJAHX-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.83
Rot. Bonds3

About 4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine

4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine (PubChem CID 91673542) has the molecular formula C16H13Br2ClN2O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine
PubChem CID91673542
Molecular FormulaC16H13Br2ClN2O2
Molecular Weight460.55 g/mol
Exact Mass457.90
IUPAC Name4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine
SMILESCCc1c(Br)c(N)c(Br)c2nc(-c3ccc(OC)c(Cl)c3)oc12
InChIInChI=1S/C16H13Br2ClN2O2/c1-3-8-11(17)13(20)12(18)14-15(8)23-16(21-14)7-4-5-10(22-2)9(19)6-7/h4-6H,3,20H2,1-2H3
InChIKeyHMHFIYAFXNJAHX-UHFFFAOYSA-N
XLogP5.83
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 91673533
7-bromo-2-(3-chloro-4-methoxyphenyl)-5,6-dimethyl-1,3-benzoxazole
CID 28690953
5-bromo-2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazole
CID 169336974
4,6-dibromo-2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-amine
CID 50881708
2,5-bis(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazole
CID 95909464
[5-(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 82129884
4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine
CID 95910799
2-[5-(3-chloro-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 82131894
4-bromo-2-(3-fluoro-4-hydroxyphenyl)-7-methoxy-1,3-benzoxazol-5-ol
CID 135499837
4-(7-bromo-5-ethyl-1,3-benzoxazol-2-yl)-2-chloroaniline
CID 50874428
2-[4-(3-chloro-4-methoxyphenyl)-1,3-oxazol-2-yl]ethanamine
CID 82298298
2-(3-chloro-4-methoxyphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 95910867

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine?
The IUPAC name of 4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine (CID 91673542) is 4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine?
The canonical SMILES for 4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine is CCc1c(Br)c(N)c(Br)c2nc(-c3ccc(OC)c(Cl)c3)oc12.
What is the InChIKey of 4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine?
The InChIKey is HMHFIYAFXNJAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2ClN2O2/c1-3-8-11(17)13(20)12(18)14-15(8)23-16(21-14)7-4-5-10(22-2)9(19)6-7/h4-6H,3,20H2,1-2H3.
What are the key properties of 4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine?
4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine has a molecular weight of 460.55 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 91673542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).