2,4-dibromo-N-(3-methylbut-2-enyl)aniline

C11H13Br2N — CID 107899791

IUPAC2,4-dibromo-N-(3-methylbut-2-enyl)aniline
SMILESCC(C)=CCNc1ccc(Br)cc1Br
InChIInChI=1S/C11H13Br2N/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h3-5,7,14H,6H2,1-2H3
InChIKeyJILOTSXUCSKIJG-UHFFFAOYSA-N
MW319.04 g/mol
LogP4.59
Rot. Bonds3

About 2,4-dibromo-N-(3-methylbut-2-enyl)aniline

2,4-dibromo-N-(3-methylbut-2-enyl)aniline (PubChem CID 107899791) has the molecular formula C11H13Br2N and a molecular weight of 319.04 g/mol. Its IUPAC name is 2,4-dibromo-N-(3-methylbut-2-enyl)aniline.

Molecular Properties

Compound Name2,4-dibromo-N-(3-methylbut-2-enyl)aniline
PubChem CID107899791
Molecular FormulaC11H13Br2N
Molecular Weight319.04 g/mol
Exact Mass316.94
IUPAC Name2,4-dibromo-N-(3-methylbut-2-enyl)aniline
SMILESCC(C)=CCNc1ccc(Br)cc1Br
InChIInChI=1S/C11H13Br2N/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h3-5,7,14H,6H2,1-2H3
InChIKeyJILOTSXUCSKIJG-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.04
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182111
methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate
CID 103247272
5-bromo-2-(3-methylbut-2-enylamino)benzonitrile
CID 103525231
3-bromo-4-(3-methylbut-2-enylamino)benzoic acid
CID 106197899
5-bromo-2-methoxy-N-(3-methylbut-2-enyl)aniline
CID 107899816
4-bromo-2-(3-methylbut-2-enylamino)benzoic acid
CID 56648168
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413
2,4-dimethyl-N-(3-methylbut-2-enyl)aniline
CID 103604357
ethyl (E)-4-(2,4-dibromoanilino)but-2-enoate
CID 80548099
2-(2,4-dibromoanilino)acetonitrile
CID 61473879
methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
CID 103232319
3-[(2,4-dibromoanilino)methyl]pentan-3-ol
CID 114492916

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-(3-methylbut-2-enyl)aniline?
The IUPAC name of 2,4-dibromo-N-(3-methylbut-2-enyl)aniline (CID 107899791) is 2,4-dibromo-N-(3-methylbut-2-enyl)aniline.
What is the SMILES notation for 2,4-dibromo-N-(3-methylbut-2-enyl)aniline?
The canonical SMILES for 2,4-dibromo-N-(3-methylbut-2-enyl)aniline is CC(C)=CCNc1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-(3-methylbut-2-enyl)aniline?
The InChIKey is JILOTSXUCSKIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2N/c1-8(2)5-6-14-11-4-3-9(12)7-10(11)13/h3-5,7,14H,6H2,1-2H3.
What are the key properties of 2,4-dibromo-N-(3-methylbut-2-enyl)aniline?
2,4-dibromo-N-(3-methylbut-2-enyl)aniline has a molecular weight of 319.04 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-(3-methylbut-2-enyl)aniline is sourced from PubChem (CID 107899791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).