4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine

C8H11BrN2 — CID 4961870

IUPAC4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1N
InChIInChI=1S/C8H11BrN2/c1-11(2)8-4-3-6(9)5-7(8)10/h3-5H,10H2,1-2H3
InChIKeyWUJVGHMWTQMHOQ-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.10
Rot. Bonds1

About 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine

4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine (PubChem CID 4961870) has the molecular formula C8H11BrN2 and a molecular weight of 215.09 g/mol. Its IUPAC name is 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine
PubChem CID4961870
Molecular FormulaC8H11BrN2
Molecular Weight215.09 g/mol
Exact Mass214.01
IUPAC Name4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccc(Br)cc1N
InChIInChI=1S/C8H11BrN2/c1-11(2)8-4-3-6(9)5-7(8)10/h3-5H,10H2,1-2H3
InChIKeyWUJVGHMWTQMHOQ-UHFFFAOYSA-N
XLogP2.10
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine (CID 4961870) is 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine is CN(C)c1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine?
The InChIKey is WUJVGHMWTQMHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2/c1-11(2)8-4-3-6(9)5-7(8)10/h3-5H,10H2,1-2H3.
What are the key properties of 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine?
4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine has a molecular weight of 215.09 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 4961870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).