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

C12H17Br2NS — CID 104987151

IUPAC1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine
SMILESC=CCCCC(NCC)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H17Br2NS/c1-3-5-6-7-10(15-4-2)11-8-9(13)12(14)16-11/h3,8,10,15H,1,4-7H2,2H3
InChIKeyXMAUPMLYCMYNQB-UHFFFAOYSA-N
MW367.15 g/mol
LogP5.28
Rot. Bonds7

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

1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine (PubChem CID 104987151) has the molecular formula C12H17Br2NS and a molecular weight of 367.15 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine
PubChem CID104987151
Molecular FormulaC12H17Br2NS
Molecular Weight367.15 g/mol
Exact Mass364.94
IUPAC Name1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine
SMILESC=CCCCC(NCC)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H17Br2NS/c1-3-5-6-7-10(15-4-2)11-8-9(13)12(14)16-11/h3,8,10,15H,1,4-7H2,2H3
InChIKeyXMAUPMLYCMYNQB-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.15
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-N-ethylpentan-1-amine
CID 80533934
1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-yn-1-amine
CID 105034149
1-(4,5-dibromothiophen-2-yl)-N-ethylethane-1,2-diamine
CID 102839030
1-(4,5-dibromothiophen-2-yl)-N-propyloctan-1-amine
CID 80535572
1-(4,5-dibromothiophen-2-yl)-N-propylheptan-1-amine
CID 114752623
1-(3,5-dimethoxyphenyl)-N-ethylhex-5-en-1-amine
CID 104986857
(1R)-1-(4,5-dibromothiophen-2-yl)pent-4-en-1-amine
CID 171215559
1-(4,5-dibromothiophen-2-yl)-N-methylundecan-1-amine
CID 115845955
1-(4,5-dibromothiophen-2-yl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 105023820
1-(2,5-dibromophenyl)-N-ethyloct-7-en-1-amine
CID 107012011
(1S)-1-(4,5-dibromothiophen-2-yl)pent-4-en-1-amine;hydrochloride
CID 171235193
N-ethyl-1-(2,4,6-trifluorophenyl)hex-5-en-1-amine
CID 104986781

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine (CID 104987151) is 1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine is C=CCCCC(NCC)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine?
The InChIKey is XMAUPMLYCMYNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NS/c1-3-5-6-7-10(15-4-2)11-8-9(13)12(14)16-11/h3,8,10,15H,1,4-7H2,2H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine?
1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine has a molecular weight of 367.15 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-N-ethylhex-5-en-1-amine is sourced from PubChem (CID 104987151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).