3-bromo-2,4,6-trimethylaniline

C9H12BrN — CID 688300

IUPAC3-bromo-2,4,6-trimethylaniline
SMILESCc1cc(C)c(Br)c(C)c1N
InChIInChI=1S/C9H12BrN/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,11H2,1-3H3
InChIKeyMVLMPTBHZPYDBZ-UHFFFAOYSA-N
MW214.11 g/mol
LogP2.96
Rot. Bonds

About 3-bromo-2,4,6-trimethylaniline

3-bromo-2,4,6-trimethylaniline (PubChem CID 688300) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 3-bromo-2,4,6-trimethylaniline.

Molecular Properties

Compound Name3-bromo-2,4,6-trimethylaniline
PubChem CID688300
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name3-bromo-2,4,6-trimethylaniline
SMILESCc1cc(C)c(Br)c(C)c1N
InChIInChI=1S/C9H12BrN/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,11H2,1-3H3
InChIKeyMVLMPTBHZPYDBZ-UHFFFAOYSA-N
XLogP2.96
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 52.96
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 3-bromo-2,4,6-trimethylaniline?
The IUPAC name of 3-bromo-2,4,6-trimethylaniline (CID 688300) is 3-bromo-2,4,6-trimethylaniline.
What is the SMILES notation for 3-bromo-2,4,6-trimethylaniline?
The canonical SMILES for 3-bromo-2,4,6-trimethylaniline is Cc1cc(C)c(Br)c(C)c1N.
What is the InChIKey of 3-bromo-2,4,6-trimethylaniline?
The InChIKey is MVLMPTBHZPYDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c1-5-4-6(2)9(11)7(3)8(5)10/h4H,11H2,1-3H3.
What are the key properties of 3-bromo-2,4,6-trimethylaniline?
3-bromo-2,4,6-trimethylaniline has a molecular weight of 214.11 g/mol, XLogP of 2.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2,4,6-trimethylaniline is sourced from PubChem (CID 688300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).