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

C12H20BrN3S — CID 115239419

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine
SMILESCN1CCNC(CCNCc2cc(Br)cs2)C1
InChIInChI=1S/C12H20BrN3S/c1-16-5-4-15-11(8-16)2-3-14-7-12-6-10(13)9-17-12/h6,9,11,14-15H,2-5,7-8H2,1H3
InChIKeyUAGBYZVKHPZXGJ-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.89
Rot. Bonds5

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

N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine (PubChem CID 115239419) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine
PubChem CID115239419
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine
SMILESCN1CCNC(CCNCc2cc(Br)cs2)C1
InChIInChI=1S/C12H20BrN3S/c1-16-5-4-15-11(8-16)2-3-14-7-12-6-10(13)9-17-12/h6,9,11,14-15H,2-5,7-8H2,1H3
InChIKeyUAGBYZVKHPZXGJ-UHFFFAOYSA-N
XLogP1.89
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dimethylphenyl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine
CID 115239412
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine
CID 62573736
N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
CID 55217013
5-bromo-2-fluoro-N-[2-(4-methylpiperazin-2-yl)ethyl]aniline
CID 115239342
N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 62560431
N-[(4-bromophenyl)methyl]-1-(4-methylpiperazin-2-yl)methanamine
CID 115238651
N-[2-(4-bromothiophen-2-yl)ethyl]-2-morpholin-3-ylethanamine
CID 115239012
4-methyl-N-[2-(4-methylpiperazin-2-yl)ethyl]pentan-1-amine
CID 115239467
N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethylpiperidin-1-yl)ethanamine
CID 62575589
1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81469272
N-[(4-bromothiophen-2-yl)methyl]-2-(4,4-diethylpiperidin-1-yl)ethanamine
CID 63503634
1-(4-methylpiperazin-2-yl)-N-[(2,4,6-trimethylphenyl)methyl]methanamine
CID 115238665

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine (CID 115239419) is N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine is CN1CCNC(CCNCc2cc(Br)cs2)C1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine?
The InChIKey is UAGBYZVKHPZXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-16-5-4-15-11(8-16)2-3-14-7-12-6-10(13)9-17-12/h6,9,11,14-15H,2-5,7-8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine has a molecular weight of 318.28 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine is sourced from PubChem (CID 115239419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).