3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline

C13H17BrINO2 — CID 114261971

IUPAC3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline
SMILESCCOC1CC(Nc2ccc(I)c(Br)c2)C1OC
InChIInChI=1S/C13H17BrINO2/c1-3-18-12-7-11(13(12)17-2)16-8-4-5-10(15)9(14)6-8/h4-6,11-13,16H,3,7H2,1-2H3
InChIKeyWXHCUGJERVXSSK-UHFFFAOYSA-N
MW426.09 g/mol
LogP3.66
Rot. Bonds5

About 3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline

3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline (PubChem CID 114261971) has the molecular formula C13H17BrINO2 and a molecular weight of 426.09 g/mol. Its IUPAC name is 3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline.

Molecular Properties

Compound Name3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline
PubChem CID114261971
Molecular FormulaC13H17BrINO2
Molecular Weight426.09 g/mol
Exact Mass424.95
IUPAC Name3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline
SMILESCCOC1CC(Nc2ccc(I)c(Br)c2)C1OC
InChIInChI=1S/C13H17BrINO2/c1-3-18-12-7-11(13(12)17-2)16-8-4-5-10(15)9(14)6-8/h4-6,11-13,16H,3,7H2,1-2H3
InChIKeyWXHCUGJERVXSSK-UHFFFAOYSA-N
XLogP3.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.09
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-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 3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline?
The IUPAC name of 3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline (CID 114261971) is 3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline.
What is the SMILES notation for 3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline?
The canonical SMILES for 3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline is CCOC1CC(Nc2ccc(I)c(Br)c2)C1OC.
What is the InChIKey of 3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline?
The InChIKey is WXHCUGJERVXSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrINO2/c1-3-18-12-7-11(13(12)17-2)16-8-4-5-10(15)9(14)6-8/h4-6,11-13,16H,3,7H2,1-2H3.
What are the key properties of 3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline?
3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline has a molecular weight of 426.09 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-ethoxy-2-methoxycyclobutyl)-4-iodoaniline is sourced from PubChem (CID 114261971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).