4-bromo-2-(bromomethyl)-6-methylaniline

C8H9Br2N — CID 154137696

IUPAC4-bromo-2-(bromomethyl)-6-methylaniline
SMILESCc1cc(Br)cc(CBr)c1N
InChIInChI=1S/C8H9Br2N/c1-5-2-7(10)3-6(4-9)8(5)11/h2-3H,4,11H2,1H3
InChIKeyPXGCGTUVXFHOGC-UHFFFAOYSA-N
MW278.98 g/mol
LogP3.23
Rot. Bonds1

About 4-bromo-2-(bromomethyl)-6-methylaniline

4-bromo-2-(bromomethyl)-6-methylaniline (PubChem CID 154137696) has the molecular formula C8H9Br2N and a molecular weight of 278.98 g/mol. Its IUPAC name is 4-bromo-2-(bromomethyl)-6-methylaniline.

Molecular Properties

Compound Name4-bromo-2-(bromomethyl)-6-methylaniline
PubChem CID154137696
Molecular FormulaC8H9Br2N
Molecular Weight278.98 g/mol
Exact Mass276.91
IUPAC Name4-bromo-2-(bromomethyl)-6-methylaniline
SMILESCc1cc(Br)cc(CBr)c1N
InChIInChI=1S/C8H9Br2N/c1-5-2-7(10)3-6(4-9)8(5)11/h2-3H,4,11H2,1H3
InChIKeyPXGCGTUVXFHOGC-UHFFFAOYSA-N
XLogP3.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.98
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(bromomethyl)-6-methylaniline?
The IUPAC name of 4-bromo-2-(bromomethyl)-6-methylaniline (CID 154137696) is 4-bromo-2-(bromomethyl)-6-methylaniline.
What is the SMILES notation for 4-bromo-2-(bromomethyl)-6-methylaniline?
The canonical SMILES for 4-bromo-2-(bromomethyl)-6-methylaniline is Cc1cc(Br)cc(CBr)c1N.
What is the InChIKey of 4-bromo-2-(bromomethyl)-6-methylaniline?
The InChIKey is PXGCGTUVXFHOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Br2N/c1-5-2-7(10)3-6(4-9)8(5)11/h2-3H,4,11H2,1H3.
What are the key properties of 4-bromo-2-(bromomethyl)-6-methylaniline?
4-bromo-2-(bromomethyl)-6-methylaniline has a molecular weight of 278.98 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(bromomethyl)-6-methylaniline is sourced from PubChem (CID 154137696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).