1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine

C17H22BrNS — CID 115828971

IUPAC1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine
SMILESCCNC(Cc1c(C)cc(C)cc1C)c1sccc1Br
InChIInChI=1S/C17H22BrNS/c1-5-19-16(17-15(18)6-7-20-17)10-14-12(3)8-11(2)9-13(14)4/h6-9,16,19H,5,10H2,1-4H3
InChIKeyTTXWRIQEABDKJT-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.33
Rot. Bonds5

About 1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine

1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine (PubChem CID 115828971) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine
PubChem CID115828971
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC Name1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine
SMILESCCNC(Cc1c(C)cc(C)cc1C)c1sccc1Br
InChIInChI=1S/C17H22BrNS/c1-5-19-16(17-15(18)6-7-20-17)10-14-12(3)8-11(2)9-13(14)4/h6-9,16,19H,5,10H2,1-4H3
InChIKeyTTXWRIQEABDKJT-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromothiophen-2-yl)-N-ethyl-2-(4-fluoro-2-methylphenyl)ethanamine
CID 105051140
2-(4-bromophenyl)-1-(3-bromothiophen-2-yl)-N-ethylethanamine
CID 63797423
1-(5-bromothiophen-3-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine
CID 105120871
1-(3-bromothiophen-2-yl)-N-ethylundecan-1-amine
CID 115845930
1-(3-bromothiophen-2-yl)-N-ethyl-2-(4-propan-2-ylphenyl)ethanamine
CID 115844263
N-ethyl-1-(4-methylthiadiazol-5-yl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 105120968
1-(3-bromothiophen-2-yl)-N-ethyl-2-(4-methoxyphenyl)ethanamine
CID 55239729
2-(5-bromo-2-methoxyphenyl)-1-(3-bromothiophen-2-yl)-N-ethylethanamine
CID 115817250
1-(2-bromofuran-3-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine
CID 106857185
1-(3-bromothiophen-2-yl)-N-ethyl-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 115829741
1-(3-bromothiophen-2-yl)-N-ethyl-3-methoxy-3-methylbutan-1-amine
CID 103028722
N-ethyl-1-(2-methyl-1,3-thiazol-4-yl)-2-(2,4,6-trimethylphenyl)ethanamine
CID 105120883

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine (CID 115828971) is 1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine is CCNC(Cc1c(C)cc(C)cc1C)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine?
The InChIKey is TTXWRIQEABDKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c1-5-19-16(17-15(18)6-7-20-17)10-14-12(3)8-11(2)9-13(14)4/h6-9,16,19H,5,10H2,1-4H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine?
1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine has a molecular weight of 352.34 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-N-ethyl-2-(2,4,6-trimethylphenyl)ethanamine is sourced from PubChem (CID 115828971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).