N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine

C13H15Br2NS2 — CID 80533963

IUPACN-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(C)s1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H15Br2NS2/c1-4-16-12(10-5-7(2)8(3)17-10)11-6-9(14)13(15)18-11/h5-6,12,16H,4H2,1-3H3
InChIKeyFSOHUTAOPKSIGF-UHFFFAOYSA-N
MW409.21 g/mol
LogP5.65
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine

N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine (PubChem CID 80533963) has the molecular formula C13H15Br2NS2 and a molecular weight of 409.21 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
PubChem CID80533963
Molecular FormulaC13H15Br2NS2
Molecular Weight409.21 g/mol
Exact Mass406.90
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(C)s1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H15Br2NS2/c1-4-16-12(10-5-7(2)8(3)17-10)11-6-9(14)13(15)18-11/h5-6,12,16H,4H2,1-3H3
InChIKeyFSOHUTAOPKSIGF-UHFFFAOYSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.21
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-dibromo-4-methylphenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 81472935
N-[(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533919
N-[(4,5-dibromothiophen-2-yl)-(2-methylphenyl)methyl]ethanamine
CID 80533829
N-[(3-bromofuran-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 115861355
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[(4,5-dibromothiophen-2-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 80533918
N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 80533941
N-[(4-bromo-5-methylthiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]ethanamine
CID 102827722
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
N-[(4,5-dimethylthiophen-2-yl)-(5-ethylthiophen-2-yl)methyl]ethanamine
CID 65237749
N-[(4-bromo-2,6-difluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533892
N-[(3,5-difluorophenyl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine
CID 115851555

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine (CID 80533963) is N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc(C)c(C)s1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
The InChIKey is FSOHUTAOPKSIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NS2/c1-4-16-12(10-5-7(2)8(3)17-10)11-6-9(14)13(15)18-11/h5-6,12,16H,4H2,1-3H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine?
N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine has a molecular weight of 409.21 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 80533963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).