N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine

C13H16BrNS — CID 825745

IUPACN-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1csc2ccc(Br)cc12
InChIInChI=1S/C13H16BrNS/c1-3-15(4-2)8-10-9-16-13-6-5-11(14)7-12(10)13/h5-7,9H,3-4,8H2,1-2H3
InChIKeyUCKBCOASIUMSBQ-UHFFFAOYSA-N
MW298.25 g/mol
LogP4.51
Rot. Bonds4

About N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine

N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine (PubChem CID 825745) has the molecular formula C13H16BrNS and a molecular weight of 298.25 g/mol. Its IUPAC name is N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine
PubChem CID825745
Molecular FormulaC13H16BrNS
Molecular Weight298.25 g/mol
Exact Mass297.02
IUPAC NameN-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1csc2ccc(Br)cc12
InChIInChI=1S/C13H16BrNS/c1-3-15(4-2)8-10-9-16-13-6-5-11(14)7-12(10)13/h5-7,9H,3-4,8H2,1-2H3
InChIKeyUCKBCOASIUMSBQ-UHFFFAOYSA-N
XLogP4.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine?
The IUPAC name of N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine (CID 825745) is N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine.
What is the SMILES notation for N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine?
The canonical SMILES for N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine is CCN(CC)Cc1csc2ccc(Br)cc12.
What is the InChIKey of N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine?
The InChIKey is UCKBCOASIUMSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNS/c1-3-15(4-2)8-10-9-16-13-6-5-11(14)7-12(10)13/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine?
N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine has a molecular weight of 298.25 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1-benzothiophen-3-yl)methyl]-N-ethylethanamine is sourced from PubChem (CID 825745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).