2-bromo-5-iodo-N-propan-2-ylaniline

C9H11BrIN — CID 126975603

IUPAC2-bromo-5-iodo-N-propan-2-ylaniline
SMILESCC(C)Nc1cc(I)ccc1Br
InChIInChI=1S/C9H11BrIN/c1-6(2)12-9-5-7(11)3-4-8(9)10/h3-6,12H,1-2H3
InChIKeyJMJWWVSLDOQDIP-UHFFFAOYSA-N
MW340.00 g/mol
LogP3.87
Rot. Bonds2

About 2-bromo-5-iodo-N-propan-2-ylaniline

2-bromo-5-iodo-N-propan-2-ylaniline (PubChem CID 126975603) has the molecular formula C9H11BrIN and a molecular weight of 340.00 g/mol. Its IUPAC name is 2-bromo-5-iodo-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-bromo-5-iodo-N-propan-2-ylaniline
PubChem CID126975603
Molecular FormulaC9H11BrIN
Molecular Weight340.00 g/mol
Exact Mass338.91
IUPAC Name2-bromo-5-iodo-N-propan-2-ylaniline
SMILESCC(C)Nc1cc(I)ccc1Br
InChIInChI=1S/C9H11BrIN/c1-6(2)12-9-5-7(11)3-4-8(9)10/h3-6,12H,1-2H3
InChIKeyJMJWWVSLDOQDIP-UHFFFAOYSA-N
XLogP3.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.00
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-5-iodo-N-propan-2-ylaniline 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-bromo-5-iodo-N-propan-2-ylaniline?
The IUPAC name of 2-bromo-5-iodo-N-propan-2-ylaniline (CID 126975603) is 2-bromo-5-iodo-N-propan-2-ylaniline.
What is the SMILES notation for 2-bromo-5-iodo-N-propan-2-ylaniline?
The canonical SMILES for 2-bromo-5-iodo-N-propan-2-ylaniline is CC(C)Nc1cc(I)ccc1Br.
What is the InChIKey of 2-bromo-5-iodo-N-propan-2-ylaniline?
The InChIKey is JMJWWVSLDOQDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrIN/c1-6(2)12-9-5-7(11)3-4-8(9)10/h3-6,12H,1-2H3.
What are the key properties of 2-bromo-5-iodo-N-propan-2-ylaniline?
2-bromo-5-iodo-N-propan-2-ylaniline has a molecular weight of 340.00 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-iodo-N-propan-2-ylaniline is sourced from PubChem (CID 126975603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).