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

C15H15Br2NOS — CID 114983630

IUPAC1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
SMILESNC(CC1OCCc2ccccc21)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H15Br2NOS/c16-11-7-14(20-15(11)17)12(18)8-13-10-4-2-1-3-9(10)5-6-19-13/h1-4,7,12-13H,5-6,8,18H2
InChIKeyDKIKMJMUVAUJJX-UHFFFAOYSA-N
MW417.17 g/mol
LogP4.98
Rot. Bonds3

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

1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine (PubChem CID 114983630) has the molecular formula C15H15Br2NOS and a molecular weight of 417.17 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
PubChem CID114983630
Molecular FormulaC15H15Br2NOS
Molecular Weight417.17 g/mol
Exact Mass414.92
IUPAC Name1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
SMILESNC(CC1OCCc2ccccc21)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H15Br2NOS/c16-11-7-14(20-15(11)17)12(18)8-13-10-4-2-1-3-9(10)5-6-19-13/h1-4,7,12-13H,5-6,8,18H2
InChIKeyDKIKMJMUVAUJJX-UHFFFAOYSA-N
XLogP4.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.17
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 114983770
1-(3-bromo-4-fluorophenyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 82790181
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2-methylsulfanylphenyl)ethanamine
CID 114983768
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(4-methylsulfanylphenyl)ethanamine
CID 114983745
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(3-methylfuran-2-yl)ethanamine
CID 114983497
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,3-dimethylphenyl)ethanamine
CID 114983739
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanamine
CID 114983702
(4,5-dibromothiophen-2-yl)-(1,2,3,4-tetrahydronaphthalen-1-yl)methanamine
CID 80533090
1-(3,4-dihydro-1H-isochromen-1-yl)-3-propan-2-yloxypropan-2-amine
CID 114984419
1-(5-bromothiophen-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 114984474
1-(3,4-dihydro-1H-isochromen-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-amine
CID 114984434

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine (CID 114983630) is 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine is NC(CC1OCCc2ccccc21)c1cc(Br)c(Br)s1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine?
The InChIKey is DKIKMJMUVAUJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2NOS/c16-11-7-14(20-15(11)17)12(18)8-13-10-4-2-1-3-9(10)5-6-19-13/h1-4,7,12-13H,5-6,8,18H2.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine?
1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine has a molecular weight of 417.17 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanamine is sourced from PubChem (CID 114983630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).