1-(2-bromo-4-chlorophenyl)but-3-en-1-amine

C10H11BrClN — CID 103692971

IUPAC1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
SMILESC=CCC(N)c1ccc(Cl)cc1Br
InChIInChI=1S/C10H11BrClN/c1-2-3-10(13)8-5-4-7(12)6-9(8)11/h2,4-6,10H,1,3,13H2
InChIKeyWDMIAPRQEDHBGU-UHFFFAOYSA-N
MW260.56 g/mol
LogP3.68
Rot. Bonds3

About 1-(2-bromo-4-chlorophenyl)but-3-en-1-amine

1-(2-bromo-4-chlorophenyl)but-3-en-1-amine (PubChem CID 103692971) has the molecular formula C10H11BrClN and a molecular weight of 260.56 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
PubChem CID103692971
Molecular FormulaC10H11BrClN
Molecular Weight260.56 g/mol
Exact Mass258.98
IUPAC Name1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
SMILESC=CCC(N)c1ccc(Cl)cc1Br
InChIInChI=1S/C10H11BrClN/c1-2-3-10(13)8-5-4-7(12)6-9(8)11/h2,4-6,10H,1,3,13H2
InChIKeyWDMIAPRQEDHBGU-UHFFFAOYSA-N
XLogP3.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-bromo-4-chlorophenyl)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-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 130783678
(1R)-1-(2-bromo-4-chlorophenyl)but-3-en-1-amine
CID 131092271
(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171203724
(1R)-1-(2-bromo-4-chlorophenyl)pent-4-en-1-amine;hydrochloride
CID 171203790
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914
1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171223334
(1R)-1-(2-bromo-4-chlorophenyl)-3-fluoropropan-1-amine
CID 131362641
(1S)-1-(2-bromo-4-chlorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313001
1-(2-bromo-4-chlorophenyl)-4-methylpentan-1-amine
CID 103947027
(1S)-1-(2-bromo-4-chlorophenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171223347
1-(2-bromo-4-chlorophenyl)-2-ethoxyethanamine
CID 107994199

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)but-3-en-1-amine?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)but-3-en-1-amine (CID 103692971) is 1-(2-bromo-4-chlorophenyl)but-3-en-1-amine.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)but-3-en-1-amine?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)but-3-en-1-amine is C=CCC(N)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)but-3-en-1-amine?
The InChIKey is WDMIAPRQEDHBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClN/c1-2-3-10(13)8-5-4-7(12)6-9(8)11/h2,4-6,10H,1,3,13H2.
What are the key properties of 1-(2-bromo-4-chlorophenyl)but-3-en-1-amine?
1-(2-bromo-4-chlorophenyl)but-3-en-1-amine has a molecular weight of 260.56 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)but-3-en-1-amine is sourced from PubChem (CID 103692971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).