5-bromo-2-butyl-1,3-benzoxazol-7-amine

C11H13BrN2O — CID 104728838

IUPAC5-bromo-2-butyl-1,3-benzoxazol-7-amine
SMILESCCCCc1nc2cc(Br)cc(N)c2o1
InChIInChI=1S/C11H13BrN2O/c1-2-3-4-10-14-9-6-7(12)5-8(13)11(9)15-10/h5-6H,2-4,13H2,1H3
InChIKeyIKOVABZCHOEZFO-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.52
Rot. Bonds3

About 5-bromo-2-butyl-1,3-benzoxazol-7-amine

5-bromo-2-butyl-1,3-benzoxazol-7-amine (PubChem CID 104728838) has the molecular formula C11H13BrN2O and a molecular weight of 269.14 g/mol. Its IUPAC name is 5-bromo-2-butyl-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name5-bromo-2-butyl-1,3-benzoxazol-7-amine
PubChem CID104728838
Molecular FormulaC11H13BrN2O
Molecular Weight269.14 g/mol
Exact Mass268.02
IUPAC Name5-bromo-2-butyl-1,3-benzoxazol-7-amine
SMILESCCCCc1nc2cc(Br)cc(N)c2o1
InChIInChI=1S/C11H13BrN2O/c1-2-3-4-10-14-9-6-7(12)5-8(13)11(9)15-10/h5-6H,2-4,13H2,1H3
InChIKeyIKOVABZCHOEZFO-UHFFFAOYSA-N
XLogP3.52
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.52
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 5-bromo-2-butyl-1,3-benzoxazol-7-amine?
The IUPAC name of 5-bromo-2-butyl-1,3-benzoxazol-7-amine (CID 104728838) is 5-bromo-2-butyl-1,3-benzoxazol-7-amine.
What is the SMILES notation for 5-bromo-2-butyl-1,3-benzoxazol-7-amine?
The canonical SMILES for 5-bromo-2-butyl-1,3-benzoxazol-7-amine is CCCCc1nc2cc(Br)cc(N)c2o1.
What is the InChIKey of 5-bromo-2-butyl-1,3-benzoxazol-7-amine?
The InChIKey is IKOVABZCHOEZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O/c1-2-3-4-10-14-9-6-7(12)5-8(13)11(9)15-10/h5-6H,2-4,13H2,1H3.
What are the key properties of 5-bromo-2-butyl-1,3-benzoxazol-7-amine?
5-bromo-2-butyl-1,3-benzoxazol-7-amine has a molecular weight of 269.14 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-butyl-1,3-benzoxazol-7-amine is sourced from PubChem (CID 104728838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).