1-(3-bromo-4-methylphenyl)but-3-en-1-amine

C11H14BrN — CID 112693680

IUPAC1-(3-bromo-4-methylphenyl)but-3-en-1-amine
SMILESC=CCC(N)c1ccc(C)c(Br)c1
InChIInChI=1S/C11H14BrN/c1-3-4-11(13)9-6-5-8(2)10(12)7-9/h3,5-7,11H,1,4,13H2,2H3
InChIKeyKNGPMGZYVHVZBM-UHFFFAOYSA-N
MW240.14 g/mol
LogP3.33
Rot. Bonds3

About 1-(3-bromo-4-methylphenyl)but-3-en-1-amine

1-(3-bromo-4-methylphenyl)but-3-en-1-amine (PubChem CID 112693680) has the molecular formula C11H14BrN and a molecular weight of 240.14 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)but-3-en-1-amine
PubChem CID112693680
Molecular FormulaC11H14BrN
Molecular Weight240.14 g/mol
Exact Mass239.03
IUPAC Name1-(3-bromo-4-methylphenyl)but-3-en-1-amine
SMILESC=CCC(N)c1ccc(C)c(Br)c1
InChIInChI=1S/C11H14BrN/c1-3-4-11(13)9-6-5-8(2)10(12)7-9/h3,5-7,11H,1,4,13H2,2H3
InChIKeyKNGPMGZYVHVZBM-UHFFFAOYSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-methylphenyl)but-3-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine
CID 130682495
1-(3-bromo-4-chlorophenyl)but-3-en-1-amine
CID 79016120
(2R)-2-amino-2-(3-bromo-4-methylphenyl)ethanol
CID 66515083
(1S)-1-(3-bromo-4-methylphenyl)ethane-1,2-diamine;hydrochloride
CID 171203882
(1S)-1-(4-iodo-3-methylphenyl)but-3-en-1-amine
CID 130739983
5-(1-aminobut-3-enyl)-2-bromophenol
CID 130043206
(1S)-1-(3-methoxy-4-methylphenyl)but-3-en-1-amine;hydrochloride
CID 171225026
(1R)-1-(3-bromo-4-methylphenyl)-2-cyclopropylethanamine
CID 130618346
1-(3-bromo-4-methylphenyl)-2-(4-bromophenyl)ethanamine
CID 81471892
(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171221316
(1R)-1-(3-bromo-4-methylphenyl)butane-1,4-diamine
CID 171203884
(3R)-3-amino-3-(3-bromo-4-methylphenyl)propanenitrile
CID 131026751

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)but-3-en-1-amine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)but-3-en-1-amine (CID 112693680) is 1-(3-bromo-4-methylphenyl)but-3-en-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)but-3-en-1-amine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)but-3-en-1-amine is C=CCC(N)c1ccc(C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)but-3-en-1-amine?
The InChIKey is KNGPMGZYVHVZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN/c1-3-4-11(13)9-6-5-8(2)10(12)7-9/h3,5-7,11H,1,4,13H2,2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)but-3-en-1-amine?
1-(3-bromo-4-methylphenyl)but-3-en-1-amine has a molecular weight of 240.14 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)but-3-en-1-amine is sourced from PubChem (CID 112693680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).