4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline

C15H12Br2N2O2 — CID 17274141

IUPAC4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline
SMILESCOc1ccc2oc(-c3c(Br)cc(Br)c(N)c3C)nc2c1
InChIInChI=1S/C15H12Br2N2O2/c1-7-13(9(16)6-10(17)14(7)18)15-19-11-5-8(20-2)3-4-12(11)21-15/h3-6H,18H2,1-2H3
InChIKeySAMBEOPJUJNSNB-UHFFFAOYSA-N
MW412.08 g/mol
LogP4.92
Rot. Bonds2

About 4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline

4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline (PubChem CID 17274141) has the molecular formula C15H12Br2N2O2 and a molecular weight of 412.08 g/mol. Its IUPAC name is 4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline.

Molecular Properties

Compound Name4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline
PubChem CID17274141
Molecular FormulaC15H12Br2N2O2
Molecular Weight412.08 g/mol
Exact Mass409.93
IUPAC Name4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline
SMILESCOc1ccc2oc(-c3c(Br)cc(Br)c(N)c3C)nc2c1
InChIInChI=1S/C15H12Br2N2O2/c1-7-13(9(16)6-10(17)14(7)18)15-19-11-5-8(20-2)3-4-12(11)21-15/h3-6H,18H2,1-2H3
InChIKeySAMBEOPJUJNSNB-UHFFFAOYSA-N
XLogP4.92
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 54.92
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

2-bromo-5-methoxy-1,3-benzoxazole
CID 83382782
5-methoxy-2-(2-methylphenyl)-1,3-benzoxazole
CID 95910994
2-(5-bromo-3-pyridinyl)-5-methoxy-1,3-benzoxazole
CID 95910527
5-methoxy-2-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 115411925
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 176938802
ethane;5-methoxy-2-methyl-1,3-benzoxazole
CID 145041643
5-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 102696750
2-chloro-4-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 50874432
4-iodo-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 102696756
4-fluoro-2-(5-methoxy-1,3-benzoxazol-2-yl)aniline
CID 102697020
(1S)-1-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylpropan-1-amine
CID 83859186
2-(2-ethyl-4-methoxyphenyl)-5-methoxy-1,3-benzoxazole
CID 69363330

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline?
The IUPAC name of 4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline (CID 17274141) is 4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline.
What is the SMILES notation for 4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline?
The canonical SMILES for 4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline is COc1ccc2oc(-c3c(Br)cc(Br)c(N)c3C)nc2c1.
What is the InChIKey of 4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline?
The InChIKey is SAMBEOPJUJNSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O2/c1-7-13(9(16)6-10(17)14(7)18)15-19-11-5-8(20-2)3-4-12(11)21-15/h3-6H,18H2,1-2H3.
What are the key properties of 4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline?
4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline has a molecular weight of 412.08 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-3-(5-methoxy-1,3-benzoxazol-2-yl)-2-methylaniline is sourced from PubChem (CID 17274141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).