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

C16H14Br2N2O — CID 95910813

IUPAC4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine
SMILESCc1ccc(-c2nc3c(Br)c(N)c(Br)c(C)c3o2)c(C)c1
InChIInChI=1S/C16H14Br2N2O/c1-7-4-5-10(8(2)6-7)16-20-14-12(18)13(19)11(17)9(3)15(14)21-16/h4-6H,19H2,1-3H3
InChIKeyNOYVUGZETIADHS-UHFFFAOYSA-N
MW410.11 g/mol
LogP5.53
Rot. Bonds1

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

4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine (PubChem CID 95910813) has the molecular formula C16H14Br2N2O and a molecular weight of 410.11 g/mol. Its IUPAC name is 4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine
PubChem CID95910813
Molecular FormulaC16H14Br2N2O
Molecular Weight410.11 g/mol
Exact Mass407.95
IUPAC Name4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine
SMILESCc1ccc(-c2nc3c(Br)c(N)c(Br)c(C)c3o2)c(C)c1
InChIInChI=1S/C16H14Br2N2O/c1-7-4-5-10(8(2)6-7)16-20-14-12(18)13(19)11(17)9(3)15(14)21-16/h4-6H,19H2,1-3H3
InChIKeyNOYVUGZETIADHS-UHFFFAOYSA-N
XLogP5.53
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.11
LogP ≤ 55.53
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-methylphenyl)-1,3-benzoxazol-5-amine
CID 95910799
4,6-dibromo-7-methyl-2-(4-propan-2-ylphenyl)-1,3-benzoxazol-5-amine
CID 95910801
2-(2,4-dimethylphenyl)-5-methyl-1,3-oxazole
CID 141095214
5-bromo-2-(4-fluoro-2-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728936
5-bromo-2-(2,4-dimethylphenyl)-1,3-thiazol-4-amine
CID 116864287
4,5,6,7-tetramethyl-2-(4-methylnaphthalen-1-yl)-1,3-benzoxazole
CID 20612808
[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61323958
4,6-dibromo-7-ethyl-2-pyridin-4-yl-1,3-benzoxazol-5-amine
CID 91673533
1-(4-bromophenyl)-2,4-dimethylbenzene
CID 83659015
[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methanol
CID 90939332
2-bromo-4-(2,4-dimethylphenyl)pyrimidine
CID 116904235
2-(2-fluorophenyl)-4,7-dimethyl-1,3-benzoxazol-5-amine
CID 82232746

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of 4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine (CID 95910813) is 4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for 4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine is Cc1ccc(-c2nc3c(Br)c(N)c(Br)c(C)c3o2)c(C)c1.
What is the InChIKey of 4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine?
The InChIKey is NOYVUGZETIADHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O/c1-7-4-5-10(8(2)6-7)16-20-14-12(18)13(19)11(17)9(3)15(14)21-16/h4-6H,19H2,1-3H3.
What are the key properties of 4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine?
4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine has a molecular weight of 410.11 g/mol, XLogP of 5.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-2-(2,4-dimethylphenyl)-7-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 95910813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).