2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine

C15H14BrN3O — CID 107571347

IUPAC2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine
SMILESCc1cc(Nc2nc3c(N)cccc3o2)cc(C)c1Br
InChIInChI=1S/C15H14BrN3O/c1-8-6-10(7-9(2)13(8)16)18-15-19-14-11(17)4-3-5-12(14)20-15/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyTVCLDSNFRQLAHU-UHFFFAOYSA-N
MW332.20 g/mol
LogP4.53
Rot. Bonds2

About 2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine

2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine (PubChem CID 107571347) has the molecular formula C15H14BrN3O and a molecular weight of 332.20 g/mol. Its IUPAC name is 2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine
PubChem CID107571347
Molecular FormulaC15H14BrN3O
Molecular Weight332.20 g/mol
Exact Mass331.03
IUPAC Name2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine
SMILESCc1cc(Nc2nc3c(N)cccc3o2)cc(C)c1Br
InChIInChI=1S/C15H14BrN3O/c1-8-6-10(7-9(2)13(8)16)18-15-19-14-11(17)4-3-5-12(14)20-15/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyTVCLDSNFRQLAHU-UHFFFAOYSA-N
XLogP4.53
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine (CID 107571347) is 2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine is Cc1cc(Nc2nc3c(N)cccc3o2)cc(C)c1Br.
What is the InChIKey of 2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is TVCLDSNFRQLAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O/c1-8-6-10(7-9(2)13(8)16)18-15-19-14-11(17)4-3-5-12(14)20-15/h3-7H,17H2,1-2H3,(H,18,19).
What are the key properties of 2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine?
2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 332.20 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-bromo-3,5-dimethylphenyl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 107571347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).