4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol

C14H13Br2NO — CID 45258446

IUPAC4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol
SMILESNc1cccc(CCc2cc(Br)c(O)c(Br)c2)c1
InChIInChI=1S/C14H13Br2NO/c15-12-7-10(8-13(16)14(12)18)5-4-9-2-1-3-11(17)6-9/h1-3,6-8,18H,4-5,17H2
InChIKeyVNRCFTOXGLYVSP-UHFFFAOYSA-N
MW371.07 g/mol
LogP4.28
Rot. Bonds3

About 4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol

4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol (PubChem CID 45258446) has the molecular formula C14H13Br2NO and a molecular weight of 371.07 g/mol. Its IUPAC name is 4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol.

Molecular Properties

Compound Name4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol
PubChem CID45258446
Molecular FormulaC14H13Br2NO
Molecular Weight371.07 g/mol
Exact Mass368.94
IUPAC Name4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol
SMILESNc1cccc(CCc2cc(Br)c(O)c(Br)c2)c1
InChIInChI=1S/C14H13Br2NO/c15-12-7-10(8-13(16)14(12)18)5-4-9-2-1-3-11(17)6-9/h1-3,6-8,18H,4-5,17H2
InChIKeyVNRCFTOXGLYVSP-UHFFFAOYSA-N
XLogP4.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.07
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol?
The IUPAC name of 4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol (CID 45258446) is 4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol.
What is the SMILES notation for 4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol?
The canonical SMILES for 4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol is Nc1cccc(CCc2cc(Br)c(O)c(Br)c2)c1.
What is the InChIKey of 4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol?
The InChIKey is VNRCFTOXGLYVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO/c15-12-7-10(8-13(16)14(12)18)5-4-9-2-1-3-11(17)6-9/h1-3,6-8,18H,4-5,17H2.
What are the key properties of 4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol?
4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol has a molecular weight of 371.07 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminophenyl)ethyl]-2,6-dibromophenol is sourced from PubChem (CID 45258446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).