1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine

C12H13BrClN — CID 114977017

IUPAC1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H13BrClN/c1-3-5-12(15-4-2)9-6-7-10(13)11(14)8-9/h1,6-8,12,15H,4-5H2,2H3
InChIKeyOAGYBUFWEIEMKY-UHFFFAOYSA-N
MW286.60 g/mol
LogP3.78
Rot. Bonds4

About 1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine

1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine (PubChem CID 114977017) has the molecular formula C12H13BrClN and a molecular weight of 286.60 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine
PubChem CID114977017
Molecular FormulaC12H13BrClN
Molecular Weight286.60 g/mol
Exact Mass284.99
IUPAC Name1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H13BrClN/c1-3-5-12(15-4-2)9-6-7-10(13)11(14)8-9/h1,6-8,12,15H,4-5H2,2H3
InChIKeyOAGYBUFWEIEMKY-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.60
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-chlorophenyl)-N-ethylbutan-1-amine
CID 114981903
1-(4-bromo-3-chlorophenyl)-2-ethoxy-N-ethylethanamine
CID 105007854
1-(4-bromo-3-chlorophenyl)-N-ethyl-2-phenylethanamine
CID 81296107
1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine
CID 107944942
1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 107973342
1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 114977656
1-(4-bromo-3-chlorophenyl)-2-(2-chloro-6-fluorophenyl)-N-ethylethanamine
CID 81293136
1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977066
1-(4-bromo-3-methylphenyl)-N-methylbut-3-yn-1-amine
CID 114977657
1-(4-bromo-3-chlorophenyl)-2-(2,5-difluorophenyl)-N-ethylethanamine
CID 115809495
1-(4-bromo-3-methylphenyl)but-3-ynylhydrazine
CID 105281427
N-ethyl-1-(3-methoxy-4-methylphenyl)but-3-yn-1-amine
CID 114977449

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine (CID 114977017) is 1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine is C#CCC(NCC)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine?
The InChIKey is OAGYBUFWEIEMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN/c1-3-5-12(15-4-2)9-6-7-10(13)11(14)8-9/h1,6-8,12,15H,4-5H2,2H3.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine?
1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine has a molecular weight of 286.60 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine is sourced from PubChem (CID 114977017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).