4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline

C16H21BrN2S — CID 105139649

IUPAC4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline
SMILESCCNC(Cc1sccc1Br)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H21BrN2S/c1-4-18-15(11-16-14(17)9-10-20-16)12-5-7-13(8-6-12)19(2)3/h5-10,15,18H,4,11H2,1-3H3
InChIKeyRYJHVZKLKWIGKX-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.47
Rot. Bonds6

About 4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline

4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline (PubChem CID 105139649) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline
PubChem CID105139649
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline
SMILESCCNC(Cc1sccc1Br)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H21BrN2S/c1-4-18-15(11-16-14(17)9-10-20-16)12-5-7-13(8-6-12)19(2)3/h5-10,15,18H,4,11H2,1-3H3
InChIKeyRYJHVZKLKWIGKX-UHFFFAOYSA-N
XLogP4.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(3-bromothiophen-2-yl)-1-[4-(difluoromethoxy)phenyl]-N-ethylethanamine
CID 115849054
2-(3-bromothiophen-2-yl)-N-ethyl-1-naphthalen-2-ylethanamine
CID 63416626
N-[2-(3-bromothiophen-2-yl)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 63414681
2-(3-bromothiophen-2-yl)-N-ethyl-1-(2-fluorophenyl)ethanamine
CID 63085065
4-[1-(ethylamino)-2-thiophen-3-ylethyl]-N,N-dimethylaniline
CID 105137654
4-(3-bromothiophen-2-yl)-N-ethyl-1-phenylbutan-1-amine
CID 64500989
2-(3-bromothiophen-2-yl)-N-ethyl-1-(6-methoxypyridazin-3-yl)ethanamine
CID 103374586
2-(3-bromothiophen-2-yl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 62600319
2-(3-bromothiophen-2-yl)-N-ethyl-1-(2-methylfuran-3-yl)ethanamine
CID 104790287
4-[1-(ethylamino)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]-N,N-dimethylaniline
CID 105159159
4-[2-(5-bromo-2-pyridinyl)-1-(ethylamino)ethyl]-N,N-dimethylaniline
CID 105181081
2-(3-bromothiophen-2-yl)-1-(2,5-dimethylphenyl)-N-ethylethanamine
CID 115849156

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline (CID 105139649) is 4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline is CCNC(Cc1sccc1Br)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline?
The InChIKey is RYJHVZKLKWIGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-4-18-15(11-16-14(17)9-10-20-16)12-5-7-13(8-6-12)19(2)3/h5-10,15,18H,4,11H2,1-3H3.
What are the key properties of 4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline?
4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline has a molecular weight of 353.33 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromothiophen-2-yl)-1-(ethylamino)ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 105139649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).