2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline

C16H21BrN2S — CID 79476608

IUPAC2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
SMILESCNC(C)c1ccc(N(C)CCc2cccs2)c(Br)c1
InChIInChI=1S/C16H21BrN2S/c1-12(18-2)13-6-7-16(15(17)11-13)19(3)9-8-14-5-4-10-20-14/h4-7,10-12,18H,8-9H2,1-3H3
InChIKeyPGBWNYFERAEOLC-UHFFFAOYSA-N
MW353.33 g/mol
LogP4.47
Rot. Bonds6

About 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline

2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline (PubChem CID 79476608) has the molecular formula C16H21BrN2S and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
PubChem CID79476608
Molecular FormulaC16H21BrN2S
Molecular Weight353.33 g/mol
Exact Mass352.06
IUPAC Name2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline
SMILESCNC(C)c1ccc(N(C)CCc2cccs2)c(Br)c1
InChIInChI=1S/C16H21BrN2S/c1-12(18-2)13-6-7-16(15(17)11-13)19(3)9-8-14-5-4-10-20-14/h4-7,10-12,18H,8-9H2,1-3H3
InChIKeyPGBWNYFERAEOLC-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'}

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Related Compounds

(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78939692
N-benzyl-2-bromo-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62907620
2-bromo-N-(2-methoxyethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910434
4-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 82955256
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-[(2-methylphenyl)methyl]aniline
CID 63532074
2-bromo-N-[(2-fluorophenyl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62910220
2-bromo-N-(furan-3-ylmethyl)-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 62908366
2-(1-aminoethyl)-5-bromo-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 82968110
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(pyridin-3-ylmethyl)aniline
CID 62908343
3-bromo-4-(bromomethyl)-N-methyl-N-(2-thiophen-2-ylethyl)aniline
CID 114060564
(1R)-1-[3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940163
2-bromo-N-methyl-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 80668223

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline?
The IUPAC name of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline (CID 79476608) is 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline.
What is the SMILES notation for 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline?
The canonical SMILES for 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline is CNC(C)c1ccc(N(C)CCc2cccs2)c(Br)c1.
What is the InChIKey of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline?
The InChIKey is PGBWNYFERAEOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2S/c1-12(18-2)13-6-7-16(15(17)11-13)19(3)9-8-14-5-4-10-20-14/h4-7,10-12,18H,8-9H2,1-3H3.
What are the key properties of 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline?
2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline 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 2-bromo-N-methyl-4-[1-(methylamino)ethyl]-N-(2-thiophen-2-ylethyl)aniline is sourced from PubChem (CID 79476608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).