5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine

C14H13BrN2O2 — CID 104728797

IUPAC5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine
SMILESCc1oc(C)c(-c2nc3cc(Br)cc(N)c3o2)c1C
InChIInChI=1S/C14H13BrN2O2/c1-6-7(2)18-8(3)12(6)14-17-11-5-9(15)4-10(16)13(11)19-14/h4-5H,16H2,1-3H3
InChIKeyAPHNUPOOPHTMCJ-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.36
Rot. Bonds1

About 5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine

5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine (PubChem CID 104728797) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is 5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine
PubChem CID104728797
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC Name5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine
SMILESCc1oc(C)c(-c2nc3cc(Br)cc(N)c3o2)c1C
InChIInChI=1S/C14H13BrN2O2/c1-6-7(2)18-8(3)12(6)14-17-11-5-9(15)4-10(16)13(11)19-14/h4-5H,16H2,1-3H3
InChIKeyAPHNUPOOPHTMCJ-UHFFFAOYSA-N
XLogP4.36
TPSA65.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2,4,6-trifluorophenyl)-1,3-benzoxazol-7-amine
CID 104728988
5-bromo-2-(5-bromo-2-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728890
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-(2-bromo-3-methylphenyl)-1,3-benzoxazol-7-amine
CID 107982320
5-bromo-2-(3-methylphenyl)-1,3-benzoxazol-7-amine
CID 82095595
5-bromo-2-(4-tert-butylphenyl)-1,3-benzoxazol-7-amine
CID 104728796
5-bromo-2-(4-fluoro-2-methylphenyl)-1,3-benzoxazol-7-amine
CID 104728936
5-bromo-2-(5-ethylfuran-2-yl)-1,3-benzoxazol-7-amine
CID 104728960
5-bromo-2-(3-methylimidazol-4-yl)-1,3-benzoxazol-7-amine
CID 103511061
5-bromo-2-(2-methoxyphenyl)-1,3-benzoxazol-7-amine
CID 104728767
5-bromo-2-butyl-1,3-benzoxazol-7-amine
CID 104728838

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine?
The IUPAC name of 5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine (CID 104728797) is 5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine.
What is the SMILES notation for 5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine?
The canonical SMILES for 5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine is Cc1oc(C)c(-c2nc3cc(Br)cc(N)c3o2)c1C.
What is the InChIKey of 5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine?
The InChIKey is APHNUPOOPHTMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-6-7(2)18-8(3)12(6)14-17-11-5-9(15)4-10(16)13(11)19-14/h4-5H,16H2,1-3H3.
What are the key properties of 5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine?
5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine has a molecular weight of 321.17 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2,4,5-trimethylfuran-3-yl)-1,3-benzoxazol-7-amine is sourced from PubChem (CID 104728797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).