5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine

C17H17BrN2O — CID 104728796

IUPAC5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine
SMILESCC(C)(C)c1ccc(-c2nc3cc(Br)cc(N)c3o2)cc1
InChIInChI=1S/C17H17BrN2O/c1-17(2,3)11-6-4-10(5-7-11)16-20-14-9-12(18)8-13(19)15(14)21-16/h4-9H,19H2,1-3H3
InChIKeyUXEHECDJEKFHHZ-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.14
Rot. Bonds1

About 5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine

5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine (PubChem CID 104728796) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine
PubChem CID104728796
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine
SMILESCC(C)(C)c1ccc(-c2nc3cc(Br)cc(N)c3o2)cc1
InChIInChI=1S/C17H17BrN2O/c1-17(2,3)11-6-4-10(5-7-11)16-20-14-9-12(18)8-13(19)15(14)21-16/h4-9H,19H2,1-3H3
InChIKeyUXEHECDJEKFHHZ-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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Related Compounds

5-bromo-2-(3-methylphenyl)-1,3-benzoxazol-7-amine
CID 82095595
2-(4-bromophenyl)-5-fluoro-1,3-benzoxazol-7-amine
CID 82234229
2-(4-tert-butylphenyl)-5,7-dimethyl-1,3-benzoxazole
CID 71242093
5-bromo-2-(3-bromo-5-chlorophenyl)-1,3-benzoxazol-7-amine
CID 107939138
5-bromo-2-(3-fluoro-5-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728991
5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine
CID 104728960
5-bromo-2-(5-bromo-2-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728890
5-bromo-2-(2-bromo-3-methylphenyl)-1,3-benzoxazol-7-amine
CID 107982320
5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine
CID 104728797
5-bromo-2-(2-methoxyphenyl)-1,3-benzoxazol-7-amine
CID 104728767
5-bromo-2-(4-fluoro-2-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728936
5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine
CID 104728988

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine?
The IUPAC name of 5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine (CID 104728796) is 5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine.
What is the SMILES notation for 5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine?
The canonical SMILES for 5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine is CC(C)(C)c1ccc(-c2nc3cc(Br)cc(N)c3o2)cc1.
What is the InChIKey of 5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine?
The InChIKey is UXEHECDJEKFHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-17(2,3)11-6-4-10(5-7-11)16-20-14-9-12(18)8-13(19)15(14)21-16/h4-9H,19H2,1-3H3.
What are the key properties of 5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine?
5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine 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 5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine is sourced from PubChem (CID 104728796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).