5-(4-bromobut-1-enyl)-2-methylaniline

C11H14BrN — CID 170497179

IUPAC5-(4-bromobut-1-enyl)-2-methylaniline
SMILESCc1ccc(C=CCCBr)cc1N
InChIInChI=1S/C11H14BrN/c1-9-5-6-10(8-11(9)13)4-2-3-7-12/h2,4-6,8H,3,7,13H2,1H3
InChIKeyUZQFIFDGAMMIMP-UHFFFAOYSA-N
MW240.14 g/mol
LogP3.38
Rot. Bonds3

About 5-(4-bromobut-1-enyl)-2-methylaniline

5-(4-bromobut-1-enyl)-2-methylaniline (PubChem CID 170497179) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is 5-(4-bromobut-1-enyl)-2-methylaniline.

Molecular Properties

Compound Name5-(4-bromobut-1-enyl)-2-methylaniline
PubChem CID170497179
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC Name5-(4-bromobut-1-enyl)-2-methylaniline
SMILESCc1ccc(C=CCCBr)cc1N
InChIInChI=1S/C11H14BrN/c1-9-5-6-10(8-11(9)13)4-2-3-7-12/h2,4-6,8H,3,7,13H2,1H3
InChIKeyUZQFIFDGAMMIMP-UHFFFAOYSA-N
XLogP3.38
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-amino-4-methylphenyl)but-3-enyl]acetamide
CID 170488388
1-[4-(4-bromobut-1-enyl)-2-methylphenyl]ethanone
CID 170497744
4-(3-amino-4-methylphenyl)but-3-enoic acid
CID 170483298
5-(4-bromobut-1-enyl)-2-methylpyridine
CID 79603355
4-(3-fluoro-4-methylphenyl)but-3-en-1-amine
CID 76997063
1-(4-bromobut-1-enyl)-4-(bromomethyl)benzene
CID 170498464
5-(4-aminobut-1-enyl)-2-methylphenol
CID 170486582
4-(4-bromobut-1-enyl)-2-chloro-1-fluorobenzene
CID 170497026
1-(4-bromobut-1-enyl)-3-tert-butylbenzene
CID 170497666
3-(4-bromobut-1-enyl)benzenethiol
CID 170496900
1-(4-bromobut-1-enyl)-3-ethenylbenzene
CID 170497014
4-(4-bromobut-1-enyl)-2-methylthiophene
CID 79603021

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromobut-1-enyl)-2-methylaniline?
The IUPAC name of 5-(4-bromobut-1-enyl)-2-methylaniline (CID 170497179) is 5-(4-bromobut-1-enyl)-2-methylaniline.
What is the SMILES notation for 5-(4-bromobut-1-enyl)-2-methylaniline?
The canonical SMILES for 5-(4-bromobut-1-enyl)-2-methylaniline is Cc1ccc(C=CCCBr)cc1N.
What is the InChIKey of 5-(4-bromobut-1-enyl)-2-methylaniline?
The InChIKey is UZQFIFDGAMMIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN/c1-9-5-6-10(8-11(9)13)4-2-3-7-12/h2,4-6,8H,3,7,13H2,1H3.
What are the key properties of 5-(4-bromobut-1-enyl)-2-methylaniline?
5-(4-bromobut-1-enyl)-2-methylaniline has a molecular weight of 240.14 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromobut-1-enyl)-2-methylaniline is sourced from PubChem (CID 170497179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).