4-bromo-2-propan-2-ylaniline

C9H12BrN — CID 22271937

IUPAC4-bromo-2-propan-2-ylaniline
SMILESCC(C)c1cc(Br)ccc1N
InChIInChI=1S/C9H12BrN/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6H,11H2,1-2H3
InChIKeyPDLOJYJGXWKSQW-UHFFFAOYSA-N
MW214.11 g/mol
LogP3.15
Rot. Bonds1

About 4-bromo-2-propan-2-ylaniline

4-bromo-2-propan-2-ylaniline (PubChem CID 22271937) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 4-bromo-2-propan-2-ylaniline.

Molecular Properties

Compound Name4-bromo-2-propan-2-ylaniline
PubChem CID22271937
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name4-bromo-2-propan-2-ylaniline
SMILESCC(C)c1cc(Br)ccc1N
InChIInChI=1S/C9H12BrN/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6H,11H2,1-2H3
InChIKeyPDLOJYJGXWKSQW-UHFFFAOYSA-N
XLogP3.15
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-propan-2-ylaniline?
The IUPAC name of 4-bromo-2-propan-2-ylaniline (CID 22271937) is 4-bromo-2-propan-2-ylaniline.
What is the SMILES notation for 4-bromo-2-propan-2-ylaniline?
The canonical SMILES for 4-bromo-2-propan-2-ylaniline is CC(C)c1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-propan-2-ylaniline?
The InChIKey is PDLOJYJGXWKSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6H,11H2,1-2H3.
What are the key properties of 4-bromo-2-propan-2-ylaniline?
4-bromo-2-propan-2-ylaniline has a molecular weight of 214.11 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-propan-2-ylaniline is sourced from PubChem (CID 22271937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).