2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine

C13H22BrN3S — CID 115238495

IUPAC2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine
SMILESCN(CCc1cc(Br)cs1)CC1CNCCN1C
InChIInChI=1S/C13H22BrN3S/c1-16(5-3-13-7-11(14)10-18-13)9-12-8-15-4-6-17(12)2/h7,10,12,15H,3-6,8-9H2,1-2H3
InChIKeyNGROUIPJXHMZKS-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.89
Rot. Bonds5

About 2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine

2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine (PubChem CID 115238495) has the molecular formula C13H22BrN3S and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine
PubChem CID115238495
Molecular FormulaC13H22BrN3S
Molecular Weight332.31 g/mol
Exact Mass331.07
IUPAC Name2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine
SMILESCN(CCc1cc(Br)cs1)CC1CNCCN1C
InChIInChI=1S/C13H22BrN3S/c1-16(5-3-13-7-11(14)10-18-13)9-12-8-15-4-6-17(12)2/h7,10,12,15H,3-6,8-9H2,1-2H3
InChIKeyNGROUIPJXHMZKS-UHFFFAOYSA-N
XLogP1.89
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromothiophen-2-yl)-N-methyl-N-(piperidin-4-ylmethyl)ethanamine
CID 115210042
N-[2-(4-bromothiophen-2-yl)ethyl]-N-methyl-2-morpholin-2-ylethanamine
CID 115239287
2-(4-bromothiophen-2-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 115209426
N'-methyl-N'-[(1-methylpiperazin-2-yl)methyl]butane-1,4-diamine
CID 139528374
4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-ol
CID 115239944
4-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]cyclohexan-1-one
CID 115240280
N-[(4-fluorophenyl)methyl]-N-methyl-1-(1-methylpiperazin-2-yl)methanamine
CID 115238410
N-methyl-N-[(1-methylpiperazin-2-yl)methyl]-2-(1-methylpyrrolidin-3-yl)ethanamine
CID 115238510
N-[(2,5-dimethylphenyl)methyl]-N-methyl-1-(1-methylpiperazin-2-yl)methanamine
CID 115238409
(2S)-1-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine
CID 82705689
N-methyl-N-[(1-methylpiperazin-2-yl)methyl]thiophen-2-amine
CID 115238305
N-[(3,4-difluorophenyl)methyl]-N-methyl-1-(1-methylpiperazin-2-yl)methanamine
CID 115238418

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine?
The IUPAC name of 2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine (CID 115238495) is 2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine is CN(CCc1cc(Br)cs1)CC1CNCCN1C.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine?
The InChIKey is NGROUIPJXHMZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S/c1-16(5-3-13-7-11(14)10-18-13)9-12-8-15-4-6-17(12)2/h7,10,12,15H,3-6,8-9H2,1-2H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine?
2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine has a molecular weight of 332.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpiperazin-2-yl)methyl]ethanamine is sourced from PubChem (CID 115238495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).