3-(2-aminopropan-2-yl)-4-bromoaniline

C9H13BrN2 — CID 84692430

IUPAC3-(2-aminopropan-2-yl)-4-bromoaniline
SMILESCC(C)(N)c1cc(N)ccc1Br
InChIInChI=1S/C9H13BrN2/c1-9(2,12)7-5-6(11)3-4-8(7)10/h3-5H,11-12H2,1-2H3
InChIKeyVTTNITHOGSWRII-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.23
Rot. Bonds1

About 3-(2-aminopropan-2-yl)-4-bromoaniline

3-(2-aminopropan-2-yl)-4-bromoaniline (PubChem CID 84692430) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 3-(2-aminopropan-2-yl)-4-bromoaniline.

Molecular Properties

Compound Name3-(2-aminopropan-2-yl)-4-bromoaniline
PubChem CID84692430
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name3-(2-aminopropan-2-yl)-4-bromoaniline
SMILESCC(C)(N)c1cc(N)ccc1Br
InChIInChI=1S/C9H13BrN2/c1-9(2,12)7-5-6(11)3-4-8(7)10/h3-5H,11-12H2,1-2H3
InChIKeyVTTNITHOGSWRII-UHFFFAOYSA-N
XLogP2.23
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-aminopropan-2-yl)-4-bromoaniline 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-(2-aminopropan-2-yl)-4-bromoaniline?
The IUPAC name of 3-(2-aminopropan-2-yl)-4-bromoaniline (CID 84692430) is 3-(2-aminopropan-2-yl)-4-bromoaniline.
What is the SMILES notation for 3-(2-aminopropan-2-yl)-4-bromoaniline?
The canonical SMILES for 3-(2-aminopropan-2-yl)-4-bromoaniline is CC(C)(N)c1cc(N)ccc1Br.
What is the InChIKey of 3-(2-aminopropan-2-yl)-4-bromoaniline?
The InChIKey is VTTNITHOGSWRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-9(2,12)7-5-6(11)3-4-8(7)10/h3-5H,11-12H2,1-2H3.
What are the key properties of 3-(2-aminopropan-2-yl)-4-bromoaniline?
3-(2-aminopropan-2-yl)-4-bromoaniline has a molecular weight of 229.12 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropan-2-yl)-4-bromoaniline is sourced from PubChem (CID 84692430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).