5-bromo-2-methylaniline

C7H8BrN — CID 2734805

IUPAC5-bromo-2-methylaniline
SMILESCc1ccc(Br)cc1N
InChIInChI=1S/C7H8BrN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3
InChIKeyRXQNKKRGJJRMKD-UHFFFAOYSA-N
MW186.05 g/mol
LogP2.34
Rot. Bonds

About 5-bromo-2-methylaniline

5-bromo-2-methylaniline (PubChem CID 2734805) has the molecular formula C7H8BrN and a molecular weight of 186.05 g/mol. Its IUPAC name is 5-bromo-2-methylaniline.

Molecular Properties

Compound Name5-bromo-2-methylaniline
PubChem CID2734805
Molecular FormulaC7H8BrN
Molecular Weight186.05 g/mol
Exact Mass184.98
IUPAC Name5-bromo-2-methylaniline
SMILESCc1ccc(Br)cc1N
InChIInChI=1S/C7H8BrN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3
InChIKeyRXQNKKRGJJRMKD-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylaniline?
The IUPAC name of 5-bromo-2-methylaniline (CID 2734805) is 5-bromo-2-methylaniline.
What is the SMILES notation for 5-bromo-2-methylaniline?
The canonical SMILES for 5-bromo-2-methylaniline is Cc1ccc(Br)cc1N.
What is the InChIKey of 5-bromo-2-methylaniline?
The InChIKey is RXQNKKRGJJRMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3.
What are the key properties of 5-bromo-2-methylaniline?
5-bromo-2-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 5-bromo-2-methylaniline is sourced from PubChem (CID 2734805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).