1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine

C15H15Br2NOS — CID 107969001

IUPAC1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
SMILESNC(CC1CCOc2ccccc21)c1cc(Br)sc1Br
InChIInChI=1S/C15H15Br2NOS/c16-14-8-11(15(17)20-14)12(18)7-9-5-6-19-13-4-2-1-3-10(9)13/h1-4,8-9,12H,5-7,18H2
InChIKeyRVCACFZCIVHLDA-UHFFFAOYSA-N
MW417.17 g/mol
LogP5.23
Rot. Bonds3

About 1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine

1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine (PubChem CID 107969001) has the molecular formula C15H15Br2NOS and a molecular weight of 417.17 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
PubChem CID107969001
Molecular FormulaC15H15Br2NOS
Molecular Weight417.17 g/mol
Exact Mass414.92
IUPAC Name1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
SMILESNC(CC1CCOc2ccccc21)c1cc(Br)sc1Br
InChIInChI=1S/C15H15Br2NOS/c16-14-8-11(15(17)20-14)12(18)7-9-5-6-19-13-4-2-1-3-10(9)13/h1-4,8-9,12H,5-7,18H2
InChIKeyRVCACFZCIVHLDA-UHFFFAOYSA-N
XLogP5.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.17
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[chloro-(2,5-dibromothiophen-3-yl)methyl]-3,4-dihydro-2H-chromene
CID 55226474
1-(5-chloro-2-fluorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 114886029
2-(3,4-dihydro-2H-chromen-4-yl)-1-(2,5-dimethylphenyl)ethanamine
CID 105034258
1-(3-bromo-4-chlorophenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 104770573
1-(4-bromo-3-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 105034368
1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanol
CID 115831962
1-(2-chloro-3-methylphenyl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine
CID 105034300
2-(3,4-dihydro-2H-chromen-4-yl)-1-(3-methylthiophen-2-yl)ethanamine
CID 105034323
[1-(4-bromothiophen-2-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethyl]hydrazine
CID 105222674
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-ethylphenyl)ethanamine
CID 104770116

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine (CID 107969001) is 1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine is NC(CC1CCOc2ccccc21)c1cc(Br)sc1Br.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine?
The InChIKey is RVCACFZCIVHLDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NOS/c16-14-8-11(15(17)20-14)12(18)7-9-5-6-19-13-4-2-1-3-10(9)13/h1-4,8-9,12H,5-7,18H2.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine?
1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine has a molecular weight of 417.17 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-2-(3,4-dihydro-2H-chromen-4-yl)ethanamine is sourced from PubChem (CID 107969001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).