3-bromo-2-ethenyl-4-methylaniline

C9H10BrN — CID 154990614

IUPAC3-bromo-2-ethenyl-4-methylaniline
SMILESC=Cc1c(N)ccc(C)c1Br
InChIInChI=1S/C9H10BrN/c1-3-7-8(11)5-4-6(2)9(7)10/h3-5H,1,11H2,2H3
InChIKeyGHRXEQAYNIJYCP-UHFFFAOYSA-N
MW212.09 g/mol
LogP2.98
Rot. Bonds1

About 3-bromo-2-ethenyl-4-methylaniline

3-bromo-2-ethenyl-4-methylaniline (PubChem CID 154990614) has the molecular formula C9H10BrN and a molecular weight of 212.09 g/mol. Its IUPAC name is 3-bromo-2-ethenyl-4-methylaniline.

Molecular Properties

Compound Name3-bromo-2-ethenyl-4-methylaniline
PubChem CID154990614
Molecular FormulaC9H10BrN
Molecular Weight212.09 g/mol
Exact Mass211.00
IUPAC Name3-bromo-2-ethenyl-4-methylaniline
SMILESC=Cc1c(N)ccc(C)c1Br
InChIInChI=1S/C9H10BrN/c1-3-7-8(11)5-4-6(2)9(7)10/h3-5H,1,11H2,2H3
InChIKeyGHRXEQAYNIJYCP-UHFFFAOYSA-N
XLogP2.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.09
LogP ≤ 52.98
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 3-bromo-2-ethenyl-4-methylaniline?
The IUPAC name of 3-bromo-2-ethenyl-4-methylaniline (CID 154990614) is 3-bromo-2-ethenyl-4-methylaniline.
What is the SMILES notation for 3-bromo-2-ethenyl-4-methylaniline?
The canonical SMILES for 3-bromo-2-ethenyl-4-methylaniline is C=Cc1c(N)ccc(C)c1Br.
What is the InChIKey of 3-bromo-2-ethenyl-4-methylaniline?
The InChIKey is GHRXEQAYNIJYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN/c1-3-7-8(11)5-4-6(2)9(7)10/h3-5H,1,11H2,2H3.
What are the key properties of 3-bromo-2-ethenyl-4-methylaniline?
3-bromo-2-ethenyl-4-methylaniline has a molecular weight of 212.09 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-ethenyl-4-methylaniline is sourced from PubChem (CID 154990614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).