2-bromo-4-propan-2-ylaniline

C9H12BrN — CID 521337

IUPAC2-bromo-4-propan-2-ylaniline
SMILESCC(C)c1ccc(N)c(Br)c1
InChIInChI=1S/C9H12BrN/c1-6(2)7-3-4-9(11)8(10)5-7/h3-6H,11H2,1-2H3
InChIKeyWEMDUNBELVTSRP-UHFFFAOYSA-N
MW214.11 g/mol
LogP3.15
Rot. Bonds1

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

2-bromo-4-propan-2-ylaniline (PubChem CID 521337) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 2-bromo-4-propan-2-ylaniline.

Molecular Properties

Compound Name2-bromo-4-propan-2-ylaniline
PubChem CID521337
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name2-bromo-4-propan-2-ylaniline
SMILESCC(C)c1ccc(N)c(Br)c1
InChIInChI=1S/C9H12BrN/c1-6(2)7-3-4-9(11)8(10)5-7/h3-6H,11H2,1-2H3
InChIKeyWEMDUNBELVTSRP-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 2-bromo-4-propan-2-ylaniline?
The IUPAC name of 2-bromo-4-propan-2-ylaniline (CID 521337) is 2-bromo-4-propan-2-ylaniline.
What is the SMILES notation for 2-bromo-4-propan-2-ylaniline?
The canonical SMILES for 2-bromo-4-propan-2-ylaniline is CC(C)c1ccc(N)c(Br)c1.
What is the InChIKey of 2-bromo-4-propan-2-ylaniline?
The InChIKey is WEMDUNBELVTSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c1-6(2)7-3-4-9(11)8(10)5-7/h3-6H,11H2,1-2H3.
What are the key properties of 2-bromo-4-propan-2-ylaniline?
2-bromo-4-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 2-bromo-4-propan-2-ylaniline is sourced from PubChem (CID 521337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).