1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine

C16H22BrNS — CID 81141920

IUPAC1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine
SMILESCCNC(c1csc2c(Br)cccc12)C(C)(C)CC
InChIInChI=1S/C16H22BrNS/c1-5-16(3,4)15(18-6-2)12-10-19-14-11(12)8-7-9-13(14)17/h7-10,15,18H,5-6H2,1-4H3
InChIKeyMUCXXGKCUGSOGB-UHFFFAOYSA-N
MW340.33 g/mol
LogP5.75
Rot. Bonds5

About 1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine

1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine (PubChem CID 81141920) has the molecular formula C16H22BrNS and a molecular weight of 340.33 g/mol. Its IUPAC name is 1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine
PubChem CID81141920
Molecular FormulaC16H22BrNS
Molecular Weight340.33 g/mol
Exact Mass339.07
IUPAC Name1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine
SMILESCCNC(c1csc2c(Br)cccc12)C(C)(C)CC
InChIInChI=1S/C16H22BrNS/c1-5-16(3,4)15(18-6-2)12-10-19-14-11(12)8-7-9-13(14)17/h7-10,15,18H,5-6H2,1-4H3
InChIKeyMUCXXGKCUGSOGB-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.33
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-2,2-dimethylbutan-1-ol
CID 81153135
1-(7-bromo-1-benzothiophen-3-yl)-N-ethylbutan-1-amine
CID 81142072
N-[(7-bromo-1-benzothiophen-3-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107961200
N-[(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-2-yl)methyl]ethanamine
CID 81142071
7-bromo-3-(1-chloroethyl)-1-benzothiophene
CID 81146817
1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 81142217
7-bromo-3-(1-bromo-3,5,5-trimethylhexyl)-1-benzothiophene
CID 81146415
7-bromo-3-(1-bromo-2-methylpentyl)-1-benzothiophene
CID 81146687
5-amino-5-(7-bromo-1-benzothiophen-3-yl)-3,3-dimethylpentanamide
CID 81141780
1-(4-bromophenyl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 63508774
1-(7-bromo-1-benzothiophen-3-yl)-2-methyl-2-phenylpropan-1-amine
CID 81132063
7-bromo-3-(1-chloro-2,2,2-trifluoroethyl)-1-benzothiophene
CID 81146675

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine?
The IUPAC name of 1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine (CID 81141920) is 1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine?
The canonical SMILES for 1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine is CCNC(c1csc2c(Br)cccc12)C(C)(C)CC.
What is the InChIKey of 1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine?
The InChIKey is MUCXXGKCUGSOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNS/c1-5-16(3,4)15(18-6-2)12-10-19-14-11(12)8-7-9-13(14)17/h7-10,15,18H,5-6H2,1-4H3.
What are the key properties of 1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine?
1-(7-bromo-1-benzothiophen-3-yl)-N-ethyl-2,2-dimethylbutan-1-amine has a molecular weight of 340.33 g/mol, XLogP of 5.75, 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-ethyl-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 81141920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).