N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine

C17H15Br2NS — CID 107950423

IUPACN-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1Br)c1csc2ccccc12
InChIInChI=1S/C17H15Br2NS/c1-2-20-17(13-8-7-11(18)9-15(13)19)14-10-21-16-6-4-3-5-12(14)16/h3-10,17,20H,2H2,1H3
InChIKeyLMHVWUPSBMBHLC-UHFFFAOYSA-N
MW425.19 g/mol
LogP6.13
Rot. Bonds4

About N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine

N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine (PubChem CID 107950423) has the molecular formula C17H15Br2NS and a molecular weight of 425.19 g/mol. Its IUPAC name is N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine
PubChem CID107950423
Molecular FormulaC17H15Br2NS
Molecular Weight425.19 g/mol
Exact Mass422.93
IUPAC NameN-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1Br)c1csc2ccccc12
InChIInChI=1S/C17H15Br2NS/c1-2-20-17(13-8-7-11(18)9-15(13)19)14-10-21-16-6-4-3-5-12(14)16/h3-10,17,20H,2H2,1H3
InChIKeyLMHVWUPSBMBHLC-UHFFFAOYSA-N
XLogP6.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.19
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-benzothiophen-3-yl-(4-bromophenyl)methyl]ethanamine
CID 43492345
N-[1-benzothiophen-3-yl-(2-bromofuran-3-yl)methyl]ethanamine
CID 106851643
N-[1-benzothiophen-3-yl-(2-chloro-5-fluorophenyl)methyl]ethanamine
CID 105396957
N-[1-benzothiophen-3-yl-(5-iodothiophen-3-yl)methyl]ethanamine
CID 79693289
N-[1-benzothiophen-3-yl(pyridin-4-yl)methyl]ethanamine
CID 43492304
N-[1-benzothiophen-3-yl-(2,6-dichlorophenyl)methyl]ethanamine
CID 43492363
N-[(2,4-dibromophenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 107945869
N-[(3-chlorothiophen-2-yl)-(2,4-dibromophenyl)methyl]ethanamine
CID 107947216
N-[1-benzothiophen-3-yl-(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 55108354
N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 80533744
N-[(2,4-dibromophenyl)-(2,4-dichlorophenyl)methyl]ethanamine
CID 107950513
N-[1-benzothiophen-3-yl-(3-methyltriazol-4-yl)methyl]ethanamine
CID 105043811

Frequently Asked Questions

What is the IUPAC name of N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine?
The IUPAC name of N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine (CID 107950423) is N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine.
What is the SMILES notation for N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine?
The canonical SMILES for N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine is CCNC(c1ccc(Br)cc1Br)c1csc2ccccc12.
What is the InChIKey of N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine?
The InChIKey is LMHVWUPSBMBHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Br2NS/c1-2-20-17(13-8-7-11(18)9-15(13)19)14-10-21-16-6-4-3-5-12(14)16/h3-10,17,20H,2H2,1H3.
What are the key properties of N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine?
N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine has a molecular weight of 425.19 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine is sourced from PubChem (CID 107950423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).