4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline

C13H13BrINO — CID 114259462

IUPAC4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline
SMILESCCc1ccc(CNc2ccc(Br)c(I)c2)o1
InChIInChI=1S/C13H13BrINO/c1-2-10-4-5-11(17-10)8-16-9-3-6-12(14)13(15)7-9/h3-7,16H,2,8H2,1H3
InChIKeyAXMHIADCJKBNJJ-UHFFFAOYSA-N
MW406.06 g/mol
LogP4.82
Rot. Bonds4

About 4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline

4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline (PubChem CID 114259462) has the molecular formula C13H13BrINO and a molecular weight of 406.06 g/mol. Its IUPAC name is 4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline.

Molecular Properties

Compound Name4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline
PubChem CID114259462
Molecular FormulaC13H13BrINO
Molecular Weight406.06 g/mol
Exact Mass404.92
IUPAC Name4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline
SMILESCCc1ccc(CNc2ccc(Br)c(I)c2)o1
InChIInChI=1S/C13H13BrINO/c1-2-10-4-5-11(17-10)8-16-9-3-6-12(14)13(15)7-9/h3-7,16H,2,8H2,1H3
InChIKeyAXMHIADCJKBNJJ-UHFFFAOYSA-N
XLogP4.82
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.06
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline?
The IUPAC name of 4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline (CID 114259462) is 4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline.
What is the SMILES notation for 4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline?
The canonical SMILES for 4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline is CCc1ccc(CNc2ccc(Br)c(I)c2)o1.
What is the InChIKey of 4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline?
The InChIKey is AXMHIADCJKBNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrINO/c1-2-10-4-5-11(17-10)8-16-9-3-6-12(14)13(15)7-9/h3-7,16H,2,8H2,1H3.
What are the key properties of 4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline?
4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline has a molecular weight of 406.06 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(5-ethylfuran-2-yl)methyl]-3-iodoaniline is sourced from PubChem (CID 114259462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).