1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine

C12H15Br2NS — CID 107969050

IUPAC1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(Br)sc1Br
InChIInChI=1S/C12H15Br2NS/c1-3-5-6-7-10(15-4-2)9-8-11(13)16-12(9)14/h8,10,15H,4,6-7H2,1-2H3
InChIKeyWDLKOXRVFFJMKG-UHFFFAOYSA-N
MW365.13 g/mol
LogP4.73
Rot. Bonds5

About 1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine

1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine (PubChem CID 107969050) has the molecular formula C12H15Br2NS and a molecular weight of 365.13 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine
PubChem CID107969050
Molecular FormulaC12H15Br2NS
Molecular Weight365.13 g/mol
Exact Mass362.93
IUPAC Name1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cc(Br)sc1Br
InChIInChI=1S/C12H15Br2NS/c1-3-5-6-7-10(15-4-2)9-8-11(13)16-12(9)14/h8,10,15H,4,6-7H2,1-2H3
InChIKeyWDLKOXRVFFJMKG-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.13
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
CID 105037425
1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine
CID 107968218
1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 107968354
1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-ethylethanamine
CID 107967940
1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037408
2-(4-chlorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493168
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037112
1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037119
1-(3-bromo-5-methylphenyl)-N-ethylhex-4-yn-1-amine
CID 105037089
1-(2,5-dibromothiophen-3-yl)-N-ethyl-2-(furan-3-yl)ethanamine
CID 107968942
N-ethyl-1-naphthalen-1-ylhex-4-yn-1-amine
CID 104805323
1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine
CID 114030253

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine (CID 107969050) is 1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine is CC#CCCC(NCC)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine?
The InChIKey is WDLKOXRVFFJMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NS/c1-3-5-6-7-10(15-4-2)9-8-11(13)16-12(9)14/h8,10,15H,4,6-7H2,1-2H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine?
1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine has a molecular weight of 365.13 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine is sourced from PubChem (CID 107969050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).