2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine

C9H9BrN2O2 — CID 18696161

IUPAC2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine
SMILESNCCOc1noc2cccc(Br)c12
InChIInChI=1S/C9H9BrN2O2/c10-6-2-1-3-7-8(6)9(12-14-7)13-5-4-11/h1-3H,4-5,11H2
InChIKeyPEBJXXVNTBMJJU-UHFFFAOYSA-N
MW257.09 g/mol
LogP1.93
Rot. Bonds3

About 2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine

2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine (PubChem CID 18696161) has the molecular formula C9H9BrN2O2 and a molecular weight of 257.09 g/mol. Its IUPAC name is 2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine.

Molecular Properties

Compound Name2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine
PubChem CID18696161
Molecular FormulaC9H9BrN2O2
Molecular Weight257.09 g/mol
Exact Mass255.98
IUPAC Name2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine
SMILESNCCOc1noc2cccc(Br)c12
InChIInChI=1S/C9H9BrN2O2/c10-6-2-1-3-7-8(6)9(12-14-7)13-5-4-11/h1-3H,4-5,11H2
InChIKeyPEBJXXVNTBMJJU-UHFFFAOYSA-N
XLogP1.93
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.09
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine?
The IUPAC name of 2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine (CID 18696161) is 2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine.
What is the SMILES notation for 2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine?
The canonical SMILES for 2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine is NCCOc1noc2cccc(Br)c12.
What is the InChIKey of 2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine?
The InChIKey is PEBJXXVNTBMJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O2/c10-6-2-1-3-7-8(6)9(12-14-7)13-5-4-11/h1-3H,4-5,11H2.
What are the key properties of 2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine?
2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine has a molecular weight of 257.09 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1,2-benzoxazol-3-yl)oxy]ethanamine is sourced from PubChem (CID 18696161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).