N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine

C13H22BrN3S — CID 115255758

IUPACN-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine
SMILESCC(CNCCc1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C13H22BrN3S/c1-11(17-8-6-15-7-9-17)10-16-5-4-12-2-3-13(14)18-12/h2-3,11,15-16H,4-10H2,1H3
InChIKeyJWIVUASSLCGVIW-UHFFFAOYSA-N
MW332.31 g/mol
LogP1.94
Rot. Bonds6

About N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine

N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine (PubChem CID 115255758) has the molecular formula C13H22BrN3S and a molecular weight of 332.31 g/mol. Its IUPAC name is N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine
PubChem CID115255758
Molecular FormulaC13H22BrN3S
Molecular Weight332.31 g/mol
Exact Mass331.07
IUPAC NameN-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine
SMILESCC(CNCCc1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C13H22BrN3S/c1-11(17-8-6-15-7-9-17)10-16-5-4-12-2-3-13(14)18-12/h2-3,11,15-16H,4-10H2,1H3
InChIKeyJWIVUASSLCGVIW-UHFFFAOYSA-N
XLogP1.94
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.94
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-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine
CID 115255698
N-[2-(4-methylphenyl)ethyl]-2-piperazin-1-ylpropan-1-amine
CID 115255755
N-[2-(5-methylfuran-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine
CID 115255770
2-piperazin-1-yl-N-(2-pyridin-4-ylethyl)propan-1-amine
CID 115255769
(2R)-1-[2-(5-bromothiophen-2-yl)ethylamino]propan-2-ol
CID 96666636
N-[2-(3-methylthiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine
CID 115255779
N-[2-(5-bromothiophen-2-yl)ethyl]-2-methylpentan-1-amine
CID 106043149
N-[2-(5-bromothiophen-2-yl)ethyl]piperazine-1-carboxamide
CID 115171594
N-[2-(3-fluorophenyl)ethyl]-2-piperazin-1-ylpropan-1-amine
CID 115255765
2-[2-(5-bromothiophen-2-yl)ethylamino]-1-(4-propan-2-ylphenyl)ethanol
CID 106046953
1-[(1S)-1-(5-bromothiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171276089
N-[2-(5-bromothiophen-2-yl)ethyl]-3-methylbutan-2-amine
CID 115712476

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine?
The IUPAC name of N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine (CID 115255758) is N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine.
What is the SMILES notation for N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine?
The canonical SMILES for N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine is CC(CNCCc1ccc(Br)s1)N1CCNCC1.
What is the InChIKey of N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine?
The InChIKey is JWIVUASSLCGVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S/c1-11(17-8-6-15-7-9-17)10-16-5-4-12-2-3-13(14)18-12/h2-3,11,15-16H,4-10H2,1H3.
What are the key properties of N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine?
N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine has a molecular weight of 332.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine is sourced from PubChem (CID 115255758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).