N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine

C14H24BrN3S — CID 55217013

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
SMILESCCC1CN(CCNCc2cc(Br)cs2)CCN1C
InChIInChI=1S/C14H24BrN3S/c1-3-13-10-18(7-6-17(13)2)5-4-16-9-14-8-12(15)11-19-14/h8,11,13,16H,3-7,9-10H2,1-2H3
InChIKeyPACPLMCOZHPGAQ-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.63
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine (PubChem CID 55217013) has the molecular formula C14H24BrN3S and a molecular weight of 346.34 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
PubChem CID55217013
Molecular FormulaC14H24BrN3S
Molecular Weight346.34 g/mol
Exact Mass345.09
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine
SMILESCCC1CN(CCNCc2cc(Br)cs2)CCN1C
InChIInChI=1S/C14H24BrN3S/c1-3-13-10-18(7-6-17(13)2)5-4-16-9-14-8-12(15)11-19-14/h8,11,13,16H,3-7,9-10H2,1-2H3
InChIKeyPACPLMCOZHPGAQ-UHFFFAOYSA-N
XLogP2.63
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethyl-5-methylpyrrolidin-1-yl)ethanamine
CID 83222044
N-[(4-bromothiophen-2-yl)methyl]-2-(4,4-diethylpiperidin-1-yl)ethanamine
CID 63503634
N-[(4-bromothiophen-2-yl)methyl]-2-(2-ethylpiperidin-1-yl)ethanamine
CID 62575589
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-dimethylpiperidin-1-yl)ethanamine
CID 62573736
1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81469272
N-[(4-bromothiophen-2-yl)methyl]-2-(1,1-dioxo-1,4-thiazinan-4-yl)ethanamine
CID 62560431
N-[3-(3-ethyl-4-methylpiperazin-1-yl)propyl]-2-methylpropan-1-amine
CID 63611055
N-[[5-[(3-ethyl-4-methylpiperazin-1-yl)methyl]thiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 107556838
N-[(4-bromothiophen-2-yl)methyl]-2-(4-methylpiperazin-2-yl)ethanamine
CID 115239419
3-ethoxy-N-[2-(3-ethyl-4-methylpiperazin-1-yl)ethyl]propan-1-amine
CID 63619835
N-[(4-bromothiophen-2-yl)methyl]-N'-(cyclopropylmethyl)-N'-ethylethane-1,2-diamine
CID 63939322
N-[(4-bromothiophen-2-yl)methyl]-N'-methyl-N'-pentan-3-ylethane-1,2-diamine
CID 62561559

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine (CID 55217013) is N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine is CCC1CN(CCNCc2cc(Br)cs2)CCN1C.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine?
The InChIKey is PACPLMCOZHPGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3S/c1-3-13-10-18(7-6-17(13)2)5-4-16-9-14-8-12(15)11-19-14/h8,11,13,16H,3-7,9-10H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine has a molecular weight of 346.34 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(3-ethyl-4-methylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 55217013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).