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

C10H11BrClN — CID 79016120

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

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

1-(3-bromo-4-chlorophenyl)but-3-en-1-amine (PubChem CID 79016120) has the molecular formula C10H11BrClN and a molecular weight of 260.56 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)but-3-en-1-amine
PubChem CID79016120
Molecular FormulaC10H11BrClN
Molecular Weight260.56 g/mol
Exact Mass258.98
IUPAC Name1-(3-bromo-4-chlorophenyl)but-3-en-1-amine
SMILESC=CCC(N)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C10H11BrClN/c1-2-3-10(13)7-4-5-9(12)8(11)6-7/h2,4-6,10H,1,3,13H2
InChIKeyXOIPUHZSOOWCSV-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'}

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Related Compounds

(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine
CID 130682495
1-(3-bromo-4-methylphenyl)but-3-en-1-amine
CID 112693680
1-(3-bromo-4-chlorophenyl)but-3-en-1-ol
CID 115566306
(1S)-1-(4-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272750
4-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 55272146
5-(1-aminobut-3-enyl)-2-bromophenol
CID 130043206
(1S)-1-(3-bromo-4-chlorophenyl)-2-cyclopropylethanamine
CID 130840491
(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171221316
(1S)-1-(3-bromo-4-chlorophenyl)pentan-1-amine
CID 171222556
(1R)-1-(3-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171202987
(1R)-1-(3-bromo-4-chlorophenyl)-2-methoxyethanamine
CID 131168794
(1R)-1-(3-chloro-4-methoxyphenyl)but-3-en-1-amine
CID 170896629

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)but-3-en-1-amine?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)but-3-en-1-amine (CID 79016120) is 1-(3-bromo-4-chlorophenyl)but-3-en-1-amine.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)but-3-en-1-amine?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)but-3-en-1-amine is C=CCC(N)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)but-3-en-1-amine?
The InChIKey is XOIPUHZSOOWCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrClN/c1-2-3-10(13)7-4-5-9(12)8(11)6-7/h2,4-6,10H,1,3,13H2.
What are the key properties of 1-(3-bromo-4-chlorophenyl)but-3-en-1-amine?
1-(3-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-(3-bromo-4-chlorophenyl)but-3-en-1-amine is sourced from PubChem (CID 79016120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).