4-bromo-2,6-dimethylaniline

C16H20Br2N2 — CID 139074029

IUPAC4-bromo-2,6-dimethylaniline
SMILESCc1cc(Br)cc(C)c1N.Cc1cc(Br)cc(C)c1N
InChIInChI=1S/2C8H10BrN/c2*1-5-3-7(9)4-6(2)8(5)10/h2*3-4H,10H2,1-2H3
InChIKeyDSOPWXCTZDRCOE-UHFFFAOYSA-N
MW400.16 g/mol
LogP5.30
Rot. Bonds

About 4-bromo-2,6-dimethylaniline

4-bromo-2,6-dimethylaniline (PubChem CID 139074029) has the molecular formula C16H20Br2N2 and a molecular weight of 400.16 g/mol. Its IUPAC name is 4-bromo-2,6-dimethylaniline.

Molecular Properties

Compound Name4-bromo-2,6-dimethylaniline
PubChem CID139074029
Molecular FormulaC16H20Br2N2
Molecular Weight400.16 g/mol
Exact Mass398.00
IUPAC Name4-bromo-2,6-dimethylaniline
SMILESCc1cc(Br)cc(C)c1N.Cc1cc(Br)cc(C)c1N
InChIInChI=1S/2C8H10BrN/c2*1-5-3-7(9)4-6(2)8(5)10/h2*3-4H,10H2,1-2H3
InChIKeyDSOPWXCTZDRCOE-UHFFFAOYSA-N
XLogP5.30
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.16
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-2,6-dimethylaniline?
The IUPAC name of 4-bromo-2,6-dimethylaniline (CID 139074029) is 4-bromo-2,6-dimethylaniline.
What is the SMILES notation for 4-bromo-2,6-dimethylaniline?
The canonical SMILES for 4-bromo-2,6-dimethylaniline is Cc1cc(Br)cc(C)c1N.Cc1cc(Br)cc(C)c1N.
What is the InChIKey of 4-bromo-2,6-dimethylaniline?
The InChIKey is DSOPWXCTZDRCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H10BrN/c2*1-5-3-7(9)4-6(2)8(5)10/h2*3-4H,10H2,1-2H3.
What are the key properties of 4-bromo-2,6-dimethylaniline?
4-bromo-2,6-dimethylaniline has a molecular weight of 400.16 g/mol, XLogP of 5.30, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethylaniline is sourced from PubChem (CID 139074029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).