2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine

C15H23Br2NS — CID 80535027

IUPAC2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine
SMILESCNCCC1(CCc2cc(Br)c(Br)s2)CCCCC1
InChIInChI=1S/C15H23Br2NS/c1-18-10-9-15(6-3-2-4-7-15)8-5-12-11-13(16)14(17)19-12/h11,18H,2-10H2,1H3
InChIKeyVSMRHJWAPUDTRC-UHFFFAOYSA-N
MW409.23 g/mol
LogP5.77
Rot. Bonds6

About 2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine

2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine (PubChem CID 80535027) has the molecular formula C15H23Br2NS and a molecular weight of 409.23 g/mol. Its IUPAC name is 2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine.

Molecular Properties

Compound Name2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine
PubChem CID80535027
Molecular FormulaC15H23Br2NS
Molecular Weight409.23 g/mol
Exact Mass406.99
IUPAC Name2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine
SMILESCNCCC1(CCc2cc(Br)c(Br)s2)CCCCC1
InChIInChI=1S/C15H23Br2NS/c1-18-10-9-15(6-3-2-4-7-15)8-5-12-11-13(16)14(17)19-12/h11,18H,2-10H2,1H3
InChIKeyVSMRHJWAPUDTRC-UHFFFAOYSA-N
XLogP5.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.23
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine?
The IUPAC name of 2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine (CID 80535027) is 2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine.
What is the SMILES notation for 2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine?
The canonical SMILES for 2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine is CNCCC1(CCc2cc(Br)c(Br)s2)CCCCC1.
What is the InChIKey of 2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine?
The InChIKey is VSMRHJWAPUDTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Br2NS/c1-18-10-9-15(6-3-2-4-7-15)8-5-12-11-13(16)14(17)19-12/h11,18H,2-10H2,1H3.
What are the key properties of 2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine?
2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine has a molecular weight of 409.23 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4,5-dibromothiophen-2-yl)ethyl]cyclohexyl]-N-methylethanamine is sourced from PubChem (CID 80535027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).