1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine

C16H19Br2NS — CID 107968218

IUPAC1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine
SMILESCCNC(CCCc1ccccc1)c1cc(Br)sc1Br
InChIInChI=1S/C16H19Br2NS/c1-2-19-14(13-11-15(17)20-16(13)18)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,14,19H,2,6,9-10H2,1H3
InChIKeyABDXPVHIAOCZRR-UHFFFAOYSA-N
MW417.21 g/mol
LogP5.95
Rot. Bonds7

About 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine

1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine (PubChem CID 107968218) has the molecular formula C16H19Br2NS and a molecular weight of 417.21 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine
PubChem CID107968218
Molecular FormulaC16H19Br2NS
Molecular Weight417.21 g/mol
Exact Mass414.96
IUPAC Name1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine
SMILESCCNC(CCCc1ccccc1)c1cc(Br)sc1Br
InChIInChI=1S/C16H19Br2NS/c1-2-19-14(13-11-15(17)20-16(13)18)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,14,19H,2,6,9-10H2,1H3
InChIKeyABDXPVHIAOCZRR-UHFFFAOYSA-N
XLogP5.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 107968354
1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine
CID 107969050
N-[1-(2,5-dibromothiophen-3-yl)-2-phenylethyl]propan-1-amine
CID 43497935
1-(2-chloro-4-methylphenyl)-N-ethyl-4-phenylbutan-1-amine
CID 106857406
1-(2,6-dimethyl-3-pyridinyl)-N-ethyl-4-phenylbutan-1-amine
CID 105139820
2-(4-chlorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-ethylethanamine
CID 43493168
1-(4-bromothiophen-3-yl)-4-phenyl-N-propylbutan-1-amine
CID 105166680
1-(2,5-dibromothiophen-3-yl)-3-phenylpropan-1-amine
CID 43167403
1-(2,5-dibromothiophen-3-yl)-2-(3,5-dimethylphenyl)-N-ethylethanamine
CID 107967940
N-[(2,5-dibromothiophen-3-yl)-(3-propylphenyl)methyl]ethanamine
CID 107969254
N-ethyl-1-(4-methylphenyl)-4-phenylbutan-1-amine
CID 63411938
N-ethyl-1-(3-methylphenyl)-4-phenylbutan-1-amine
CID 63413344

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine (CID 107968218) is 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine is CCNC(CCCc1ccccc1)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine?
The InChIKey is ABDXPVHIAOCZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NS/c1-2-19-14(13-11-15(17)20-16(13)18)10-6-9-12-7-4-3-5-8-12/h3-5,7-8,11,14,19H,2,6,9-10H2,1H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine?
1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-phenylbutan-1-amine has a molecular weight of 417.21 g/mol, XLogP of 5.95, 7 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-ethyl-4-phenylbutan-1-amine is sourced from PubChem (CID 107968218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).