1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine

C12H13Br2N — CID 114977656

IUPAC1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1cc(Br)ccc1Br
InChIInChI=1S/C12H13Br2N/c1-3-5-12(15-4-2)10-8-9(13)6-7-11(10)14/h1,6-8,12,15H,4-5H2,2H3
InChIKeyCARKHSIDTGLMMX-UHFFFAOYSA-N
MW331.05 g/mol
LogP3.89
Rot. Bonds4

About 1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine

1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine (PubChem CID 114977656) has the molecular formula C12H13Br2N and a molecular weight of 331.05 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
PubChem CID114977656
Molecular FormulaC12H13Br2N
Molecular Weight331.05 g/mol
Exact Mass328.94
IUPAC Name1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1cc(Br)ccc1Br
InChIInChI=1S/C12H13Br2N/c1-3-5-12(15-4-2)10-8-9(13)6-7-11(10)14/h1,6-8,12,15H,4-5H2,2H3
InChIKeyCARKHSIDTGLMMX-UHFFFAOYSA-N
XLogP3.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.05
LogP ≤ 53.89
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-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114976919
1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine
CID 62234979
1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
CID 105037425
1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 107973342
1-(2-bromo-5-methylphenyl)-N-ethylpent-4-yn-1-amine
CID 115859283
1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977017
2-(3-bromophenyl)-1-(2,5-dibromophenyl)-N-ethylethanamine
CID 63508792
1-(2,5-dibromophenyl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 43489690
1-(2,5-dibromophenyl)-N-methylpent-4-yn-1-amine
CID 115859658
2-cyclohexyl-1-(2,5-dibromophenyl)-N-ethylethanamine
CID 43489649
1-(5-bromo-2-fluorophenyl)-N-ethylpent-4-yn-1-amine
CID 114894905
1-(2,5-dibromophenyl)-N-ethyl-2-(2,2,2-trifluoroethoxy)ethanamine
CID 103207295

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine?
The IUPAC name of 1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine (CID 114977656) is 1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine.
What is the SMILES notation for 1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine?
The canonical SMILES for 1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine is C#CCC(NCC)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine?
The InChIKey is CARKHSIDTGLMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N/c1-3-5-12(15-4-2)10-8-9(13)6-7-11(10)14/h1,6-8,12,15H,4-5H2,2H3.
What are the key properties of 1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine?
1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine has a molecular weight of 331.05 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine is sourced from PubChem (CID 114977656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).