1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine

C12H13BrClN — CID 107944942

IUPAC1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H13BrClN/c1-3-5-12(15-4-2)9-6-10(13)8-11(14)7-9/h1,6-8,12,15H,4-5H2,2H3
InChIKeyPEPIWKSFIUJIHH-UHFFFAOYSA-N
MW286.60 g/mol
LogP3.78
Rot. Bonds4

About 1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine

1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine (PubChem CID 107944942) has the molecular formula C12H13BrClN and a molecular weight of 286.60 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine
PubChem CID107944942
Molecular FormulaC12H13BrClN
Molecular Weight286.60 g/mol
Exact Mass284.99
IUPAC Name1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H13BrClN/c1-3-5-12(15-4-2)9-6-10(13)8-11(14)7-9/h1,6-8,12,15H,4-5H2,2H3
InChIKeyPEPIWKSFIUJIHH-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-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 107973342
1-(4-bromo-3-chlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977017
1-(3-bromo-5-chlorophenyl)-N-ethyl-3-phenylpropan-1-amine
CID 107945113
1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine
CID 107946118
1-(3-bromo-5-chlorophenyl)-N-ethyl-2-(4-methoxyphenyl)ethanamine
CID 107955243
1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 114977656
1-(3-bromo-5-chlorophenyl)-N-ethylprop-2-en-1-amine
CID 107946193
1-(3-bromo-5-chlorophenyl)-N-ethyl-2-(3-fluorophenyl)ethanamine
CID 107945134
1-(3-bromo-5-chlorophenyl)-N-ethyl-2-pyridin-3-ylethanamine
CID 107946692
1-(3-bromo-5-chlorophenyl)-2-(3-chloro-4-pyridinyl)-N-ethylethanamine
CID 107946091
1-(3-bromo-5-chlorophenyl)-N-ethyl-2-(3-methoxyphenyl)ethanamine
CID 107945442
N-[(3-bromo-5-chlorophenyl)-(cyclopenten-1-yl)methyl]ethanamine
CID 107950541

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine (CID 107944942) is 1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine is C#CCC(NCC)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine?
The InChIKey is PEPIWKSFIUJIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN/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-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine?
1-(3-bromo-5-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-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine is sourced from PubChem (CID 107944942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).