1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine

C14H18BrNS — CID 81142072

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine
SMILESCCCC(NCC)c1csc2c(Br)cccc12
InChIInChI=1S/C14H18BrNS/c1-3-6-13(16-4-2)11-9-17-14-10(11)7-5-8-12(14)15/h5,7-9,13,16H,3-4,6H2,1-2H3
InChIKeyKMZNCVLIEAZVKX-UHFFFAOYSA-N
MW312.28 g/mol
LogP5.11
Rot. Bonds5

About 1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine

1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine (PubChem CID 81142072) has the molecular formula C14H18BrNS and a molecular weight of 312.28 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine
PubChem CID81142072
Molecular FormulaC14H18BrNS
Molecular Weight312.28 g/mol
Exact Mass311.03
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine
SMILESCCCC(NCC)c1csc2c(Br)cccc12
InChIInChI=1S/C14H18BrNS/c1-3-6-13(16-4-2)11-9-17-14-10(11)7-5-8-12(14)15/h5,7-9,13,16H,3-4,6H2,1-2H3
InChIKeyKMZNCVLIEAZVKX-UHFFFAOYSA-N
XLogP5.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.28
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 43492291
7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene
CID 81146687
1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 81141920
N-[(7-bromo-1-benzothiophen-3-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107961200
1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 81142217
1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol
CID 81153135
N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine
CID 81142071
1-(7-bromo-1-benzothiophen-3-yl)-2-propylpentan-1-one
CID 82984571
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
1-(7-bromo-1-benzothiophen-3-yl)-2-(2-fluorophenyl)-N-methylethanamine
CID 81133130
N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine
CID 81142151
1-(3-bromo-2-methylphenyl)-N-ethylpentan-1-amine
CID 115832741

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine (CID 81142072) is 1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine is CCCC(NCC)c1csc2c(Br)cccc12.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine?
The InChIKey is KMZNCVLIEAZVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNS/c1-3-6-13(16-4-2)11-9-17-14-10(11)7-5-8-12(14)15/h5,7-9,13,16H,3-4,6H2,1-2H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine?
1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine has a molecular weight of 312.28 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine is sourced from PubChem (CID 81142072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).