2-bromo-N-propan-2-ylaniline

C9H12BrN — CID 14924376

IUPAC2-bromo-N-propan-2-ylaniline
SMILESCC(C)Nc1ccccc1Br
InChIInChI=1S/C9H12BrN/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,11H,1-2H3
InChIKeyAXWCQJBMXKXFIO-UHFFFAOYSA-N
MW214.11 g/mol
LogP3.27
Rot. Bonds2

About 2-bromo-N-propan-2-ylaniline

2-bromo-N-propan-2-ylaniline (PubChem CID 14924376) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 2-bromo-N-propan-2-ylaniline.

Molecular Properties

Compound Name2-bromo-N-propan-2-ylaniline
PubChem CID14924376
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name2-bromo-N-propan-2-ylaniline
SMILESCC(C)Nc1ccccc1Br
InChIInChI=1S/C9H12BrN/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,11H,1-2H3
InChIKeyAXWCQJBMXKXFIO-UHFFFAOYSA-N
XLogP3.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-bromo-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-N-propan-2-ylaniline?
The IUPAC name of 2-bromo-N-propan-2-ylaniline (CID 14924376) is 2-bromo-N-propan-2-ylaniline.
What is the SMILES notation for 2-bromo-N-propan-2-ylaniline?
The canonical SMILES for 2-bromo-N-propan-2-ylaniline is CC(C)Nc1ccccc1Br.
What is the InChIKey of 2-bromo-N-propan-2-ylaniline?
The InChIKey is AXWCQJBMXKXFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7,11H,1-2H3.
What are the key properties of 2-bromo-N-propan-2-ylaniline?
2-bromo-N-propan-2-ylaniline has a molecular weight of 214.11 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-propan-2-ylaniline is sourced from PubChem (CID 14924376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).