4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine

C15H12Br2N2O — CID 95910799

IUPAC4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine
SMILESCc1ccc(-c2nc3c(Br)c(N)c(Br)c(C)c3o2)cc1
InChIInChI=1S/C15H12Br2N2O/c1-7-3-5-9(6-4-7)15-19-13-11(17)12(18)10(16)8(2)14(13)20-15/h3-6H,18H2,1-2H3
InChIKeyQCNDUMNKAWTSNJ-UHFFFAOYSA-N
MW396.08 g/mol
LogP5.22
Rot. Bonds1

About 4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine

4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine (PubChem CID 95910799) has the molecular formula C15H12Br2N2O and a molecular weight of 396.08 g/mol. Its IUPAC name is 4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine
PubChem CID95910799
Molecular FormulaC15H12Br2N2O
Molecular Weight396.08 g/mol
Exact Mass393.93
IUPAC Name4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine
SMILESCc1ccc(-c2nc3c(Br)c(N)c(Br)c(C)c3o2)cc1
InChIInChI=1S/C15H12Br2N2O/c1-7-3-5-9(6-4-7)15-19-13-11(17)12(18)10(16)8(2)14(13)20-15/h3-6H,18H2,1-2H3
InChIKeyQCNDUMNKAWTSNJ-UHFFFAOYSA-N
XLogP5.22
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.08
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine
CID 95910801
4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine
CID 95910813
4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 91673533
7-chloro-4-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine
CID 94979363
4,6-dibromo-2-(3-chloro-4-methoxyphenyl)-7-ethyl-1,3-benzoxazol-5-amine
CID 91673542
4,6-dimethyl-2-(4-methylphenyl)-1,3-benzoxazole
CID 82231763
4-(5-amino-4,6-dibromo-1,3-benzoxazol-2-yl)phenol
CID 135958578
7-bromo-2-(4-bromophenyl)-5,6-dimethyl-1,3-benzoxazole
CID 28690923
7-bromo-4,6-dimethyl-2-phenyl-1,3-benzoxazole
CID 82234163
4,7-dimethyl-2-phenyl-1,3-benzoxazol-5-amine
CID 82231793
2,7-bis(4-methylphenyl)-[1,3]benzoxazolo[7,6-g][1,3]benzoxazole
CID 118531011
5-(4-fluorophenyl)-2-(4-methylphenyl)-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
CID 71832783

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine?
The IUPAC name of 4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine (CID 95910799) is 4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine is Cc1ccc(-c2nc3c(Br)c(N)c(Br)c(C)c3o2)cc1.
What is the InChIKey of 4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine?
The InChIKey is QCNDUMNKAWTSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N2O/c1-7-3-5-9(6-4-7)15-19-13-11(17)12(18)10(16)8(2)14(13)20-15/h3-6H,18H2,1-2H3.
What are the key properties of 4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine?
4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine has a molecular weight of 396.08 g/mol, XLogP of 5.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-7-methyl-2-(4-methylphenyl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 95910799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).