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

C10H11BrN2O2 — CID 18696071

IUPAC2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine
SMILESNCCOC(Br)c1noc2ccccc12
InChIInChI=1S/C10H11BrN2O2/c11-10(14-6-5-12)9-7-3-1-2-4-8(7)15-13-9/h1-4,10H,5-6,12H2
InChIKeyCEHOXCRXAHLDCR-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.20
Rot. Bonds4

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

2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine (PubChem CID 18696071) has the molecular formula C10H11BrN2O2 and a molecular weight of 271.11 g/mol. Its IUPAC name is 2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine.

Molecular Properties

Compound Name2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine
PubChem CID18696071
Molecular FormulaC10H11BrN2O2
Molecular Weight271.11 g/mol
Exact Mass270.00
IUPAC Name2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine
SMILESNCCOC(Br)c1noc2ccccc12
InChIInChI=1S/C10H11BrN2O2/c11-10(14-6-5-12)9-7-3-1-2-4-8(7)15-13-9/h1-4,10H,5-6,12H2
InChIKeyCEHOXCRXAHLDCR-UHFFFAOYSA-N
XLogP2.20
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine?
The IUPAC name of 2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine (CID 18696071) is 2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine.
What is the SMILES notation for 2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine?
The canonical SMILES for 2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine is NCCOC(Br)c1noc2ccccc12.
What is the InChIKey of 2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine?
The InChIKey is CEHOXCRXAHLDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2/c11-10(14-6-5-12)9-7-3-1-2-4-8(7)15-13-9/h1-4,10H,5-6,12H2.
What are the key properties of 2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine?
2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine has a molecular weight of 271.11 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-benzoxazol-3-yl(bromo)methoxy]ethanamine is sourced from PubChem (CID 18696071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).