3-bromo-5-methylaniline

C7H8BrN — CID 3018526

IUPAC3-bromo-5-methylaniline
SMILESCc1cc(N)cc(Br)c1
InChIInChI=1S/C7H8BrN/c1-5-2-6(8)4-7(9)3-5/h2-4H,9H2,1H3
InChIKeyYIZRPAWCIFTHNA-UHFFFAOYSA-N
MW186.05 g/mol
LogP2.34
Rot. Bonds

About 3-bromo-5-methylaniline

3-bromo-5-methylaniline (PubChem CID 3018526) has the molecular formula C7H8BrN and a molecular weight of 186.05 g/mol. Its IUPAC name is 3-bromo-5-methylaniline.

Molecular Properties

Compound Name3-bromo-5-methylaniline
PubChem CID3018526
Molecular FormulaC7H8BrN
Molecular Weight186.05 g/mol
Exact Mass184.98
IUPAC Name3-bromo-5-methylaniline
SMILESCc1cc(N)cc(Br)c1
InChIInChI=1S/C7H8BrN/c1-5-2-6(8)4-7(9)3-5/h2-4H,9H2,1H3
InChIKeyYIZRPAWCIFTHNA-UHFFFAOYSA-N
XLogP2.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.05
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-5-methylaniline 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 3-bromo-5-methylaniline?
The IUPAC name of 3-bromo-5-methylaniline (CID 3018526) is 3-bromo-5-methylaniline.
What is the SMILES notation for 3-bromo-5-methylaniline?
The canonical SMILES for 3-bromo-5-methylaniline is Cc1cc(N)cc(Br)c1.
What is the InChIKey of 3-bromo-5-methylaniline?
The InChIKey is YIZRPAWCIFTHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN/c1-5-2-6(8)4-7(9)3-5/h2-4H,9H2,1H3.
What are the key properties of 3-bromo-5-methylaniline?
3-bromo-5-methylaniline has a molecular weight of 186.05 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methylaniline is sourced from PubChem (CID 3018526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).