N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine

C13H16BrNOS — CID 114378246

IUPACN-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2c(Br)cccc2c1COC
InChIInChI=1S/C13H16BrNOS/c1-3-15-7-12-10(8-16-2)9-5-4-6-11(14)13(9)17-12/h4-6,15H,3,7-8H2,1-2H3
InChIKeyLWGOOEHXTMRLHY-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.92
Rot. Bonds5

About N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine

N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine (PubChem CID 114378246) has the molecular formula C13H16BrNOS and a molecular weight of 314.25 g/mol. Its IUPAC name is N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
PubChem CID114378246
Molecular FormulaC13H16BrNOS
Molecular Weight314.25 g/mol
Exact Mass313.01
IUPAC NameN-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
SMILESCCNCc1sc2c(Br)cccc2c1COC
InChIInChI=1S/C13H16BrNOS/c1-3-15-7-12-10(8-16-2)9-5-4-6-11(14)13(9)17-12/h4-6,15H,3,7-8H2,1-2H3
InChIKeyLWGOOEHXTMRLHY-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(7-bromo-3-tert-butyl-1-benzothiophen-2-yl)methyl]ethanamine
CID 114378219
N-[[7-bromo-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]propan-1-amine
CID 114378235
N-[[3-(methoxymethyl)-4,7-dimethyl-1-benzothiophen-2-yl]methyl]ethanamine
CID 114377779
1-[7-methoxy-3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 114378405
N-[[7-methoxy-3-(2-methylpropyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 114378380
N-[(7-methoxy-3-propyl-1-benzothiophen-2-yl)methyl]propan-1-amine
CID 114378379
7-bromo-2-ethyl-1-benzothiophene-3-thiol
CID 130883111
1-[3-(methoxymethyl)-1-benzothiophen-2-yl]-N-methylmethanamine
CID 62445616
N-[[3-(pentoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine
CID 62450074
7-bromo-3-(chloromethyl)-2-methoxy-1-benzothiophene
CID 130839726
N-[[7-methoxy-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114375085
1-(3-ethyl-7-methoxy-1-benzothiophen-2-yl)-N-methylmethanamine
CID 104843379

Frequently Asked Questions

What is the IUPAC name of N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The IUPAC name of N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine (CID 114378246) is N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine is CCNCc1sc2c(Br)cccc2c1COC.
What is the InChIKey of N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
The InChIKey is LWGOOEHXTMRLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNOS/c1-3-15-7-12-10(8-16-2)9-5-4-6-11(14)13(9)17-12/h4-6,15H,3,7-8H2,1-2H3.
What are the key properties of N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine?
N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine has a molecular weight of 314.25 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-bromo-3-(methoxymethyl)-1-benzothiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 114378246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).