2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine

C9H10BrNO2 — CID 10999251

IUPAC2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine
SMILESNCCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C9H10BrNO2/c10-7-4-9-8(12-5-13-9)3-6(7)1-2-11/h3-4H,1-2,5,11H2
InChIKeyONJSEBYNUNMRLB-UHFFFAOYSA-N
MW244.09 g/mol
LogP1.68
Rot. Bonds2

About 2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine

2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine (PubChem CID 10999251) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine.

Molecular Properties

Compound Name2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine
PubChem CID10999251
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine
SMILESNCCc1cc2c(cc1Br)OCO2
InChIInChI=1S/C9H10BrNO2/c10-7-4-9-8(12-5-13-9)3-6(7)1-2-11/h3-4H,1-2,5,11H2
InChIKeyONJSEBYNUNMRLB-UHFFFAOYSA-N
XLogP1.68
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine 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 2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine?
The IUPAC name of 2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine (CID 10999251) is 2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine.
What is the SMILES notation for 2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine?
The canonical SMILES for 2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine is NCCc1cc2c(cc1Br)OCO2.
What is the InChIKey of 2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine?
The InChIKey is ONJSEBYNUNMRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c10-7-4-9-8(12-5-13-9)3-6(7)1-2-11/h3-4H,1-2,5,11H2.
What are the key properties of 2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine?
2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine has a molecular weight of 244.09 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-benzodioxol-5-yl)ethanamine is sourced from PubChem (CID 10999251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).