4-Bromo-2-methylaniline

C7H8BrN — CID 11423

IUPAC4-bromo-2-methylaniline
SMILESCC1=C(C=CC(=C1)Br)N
InChIInChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
InChIKeyPCHYYOCUCGCSBU-UHFFFAOYSA-N
MW186.05 g/mol
LogP1.90
Rot. Bonds

About 4-Bromo-2-methylaniline

4-Bromo-2-methylaniline (PubChem CID 11423) has the molecular formula C7H8BrN and a molecular weight of 186.05 g/mol. Its IUPAC name is 4-bromo-2-methylaniline.

Molecular Properties

Compound Name4-Bromo-2-methylaniline
PubChem CID11423
Molecular FormulaC7H8BrN
Molecular Weight186.05 g/mol
Exact Mass184.98
IUPAC Name4-bromo-2-methylaniline
SMILESCC1=C(C=CC(=C1)Br)N
InChIInChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3
InChIKeyPCHYYOCUCGCSBU-UHFFFAOYSA-N
XLogP1.90
TPSA26.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity94

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.05
LogP ≤ 51.90
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 4-Bromo-2-methylaniline?
The IUPAC name of 4-Bromo-2-methylaniline (CID 11423) is 4-bromo-2-methylaniline.
What is the SMILES notation for 4-Bromo-2-methylaniline?
The canonical SMILES for 4-Bromo-2-methylaniline is CC1=C(C=CC(=C1)Br)N.
What is the InChIKey of 4-Bromo-2-methylaniline?
The InChIKey is PCHYYOCUCGCSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN/c1-5-4-6(8)2-3-7(5)9/h2-4H,9H2,1H3.
What are the key properties of 4-Bromo-2-methylaniline?
4-Bromo-2-methylaniline has a molecular weight of 186.05 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-Bromo-2-methylaniline is sourced from PubChem (CID 11423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).