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

C12H13Br2N — CID 107973342

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

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

1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine (PubChem CID 107973342) has the molecular formula C12H13Br2N and a molecular weight of 331.05 g/mol. Its IUPAC name is 1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
PubChem CID107973342
Molecular FormulaC12H13Br2N
Molecular Weight331.05 g/mol
Exact Mass328.94
IUPAC Name1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1cc(Br)cc(Br)c1
InChIInChI=1S/C12H13Br2N/c1-3-5-12(15-4-2)9-6-10(13)8-11(14)7-9/h1,6-8,12,15H,4-5H2,2H3
InChIKeyGLJRDAHMUJRDBN-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-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine
CID 107944942
1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 114977656
1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977017
1-(3-bromo-5-methylphenyl)-N-ethylhex-5-yn-1-amine
CID 105033647
1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114976919
1-(3-bromophenyl)-N-propylbut-3-yn-1-amine
CID 62235331
1-(3-bromo-5-fluorophenyl)-N-ethylpent-3-yn-1-amine
CID 66425049
1-(3,5-dibromophenyl)-N-ethylpent-4-en-1-amine
CID 107975611
1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine
CID 62234979
N-ethyl-1-(3-methoxy-4-methylphenyl)but-3-yn-1-amine
CID 114977449
1-(5-bromothiophen-3-yl)-N-propylbut-3-yn-1-amine
CID 105077694
N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine
CID 115725334

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine?
The IUPAC name of 1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine (CID 107973342) is 1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine.
What is the SMILES notation for 1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine?
The canonical SMILES for 1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine is C#CCC(NCC)c1cc(Br)cc(Br)c1.
What is the InChIKey of 1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine?
The InChIKey is GLJRDAHMUJRDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N/c1-3-5-12(15-4-2)9-6-10(13)8-11(14)7-9/h1,6-8,12,15H,4-5H2,2H3.
What are the key properties of 1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine?
1-(3,5-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-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine is sourced from PubChem (CID 107973342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).