4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline

C17H17BrN2O — CID 63539691

IUPAC4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline
SMILESCC(C)(C)c1ccc2oc(-c3cc(Br)ccc3N)nc2c1
InChIInChI=1S/C17H17BrN2O/c1-17(2,3)10-4-7-15-14(8-10)20-16(21-15)12-9-11(18)5-6-13(12)19/h4-9H,19H2,1-3H3
InChIKeyJFMWCGVIHIGXFN-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.14
Rot. Bonds1

About 4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline

4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline (PubChem CID 63539691) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline
PubChem CID63539691
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline
SMILESCC(C)(C)c1ccc2oc(-c3cc(Br)ccc3N)nc2c1
InChIInChI=1S/C17H17BrN2O/c1-17(2,3)10-4-7-15-14(8-10)20-16(21-15)12-9-11(18)5-6-13(12)19/h4-9H,19H2,1-3H3
InChIKeyJFMWCGVIHIGXFN-UHFFFAOYSA-N
XLogP5.14
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline?
The IUPAC name of 4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline (CID 63539691) is 4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline.
What is the SMILES notation for 4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline?
The canonical SMILES for 4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline is CC(C)(C)c1ccc2oc(-c3cc(Br)ccc3N)nc2c1.
What is the InChIKey of 4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline?
The InChIKey is JFMWCGVIHIGXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-17(2,3)10-4-7-15-14(8-10)20-16(21-15)12-9-11(18)5-6-13(12)19/h4-9H,19H2,1-3H3.
What are the key properties of 4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline?
4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline has a molecular weight of 345.24 g/mol, XLogP of 5.14, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline is sourced from PubChem (CID 63539691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).