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

C12H20BrN3S — CID 115255698

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine
SMILESCC(CNCc1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C12H20BrN3S/c1-10(16-6-4-14-5-7-16)8-15-9-11-2-3-12(13)17-11/h2-3,10,14-15H,4-9H2,1H3
InChIKeyZJGVULWEIVDZRE-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.89
Rot. Bonds5

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

N-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine (PubChem CID 115255698) has the molecular formula C12H20BrN3S and a molecular weight of 318.28 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine
PubChem CID115255698
Molecular FormulaC12H20BrN3S
Molecular Weight318.28 g/mol
Exact Mass317.06
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine
SMILESCC(CNCc1ccc(Br)s1)N1CCNCC1
InChIInChI=1S/C12H20BrN3S/c1-10(16-6-4-14-5-7-16)8-15-9-11-2-3-12(13)17-11/h2-3,10,14-15H,4-9H2,1H3
InChIKeyZJGVULWEIVDZRE-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

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Related Compounds

N-[2-(5-bromothiophen-2-yl)ethyl]-2-piperazin-1-ylpropan-1-amine
CID 115255758
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 63983195
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
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
1-[(1S)-1-(5-bromothiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171276089
2-piperazin-1-yl-N-(2-pyridin-4-ylethyl)propan-1-amine
CID 115255769
N-[2-(3-fluorophenyl)ethyl]-2-piperazin-1-ylpropan-1-amine
CID 115255765
N-[(5-bromothiophen-2-yl)methyl]-3-methyl-2-phenylbutan-1-amine
CID 107876038
2-[[(5-bromothiophen-2-yl)methylamino]methyl]-3-methylbutanoic acid
CID 115250321
(2S)-3-[(5-bromothiophen-2-yl)methylamino]propane-1,2-diol
CID 61149712
methyl 2-[5-[(2-piperidin-1-ylpropylamino)methyl]thiophen-2-yl]acetate
CID 82887589

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine (CID 115255698) is N-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine is CC(CNCc1ccc(Br)s1)N1CCNCC1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine?
The InChIKey is ZJGVULWEIVDZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S/c1-10(16-6-4-14-5-7-16)8-15-9-11-2-3-12(13)17-11/h2-3,10,14-15H,4-9H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine?
N-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine 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-[(5-bromothiophen-2-yl)methyl]-2-piperazin-1-ylpropan-1-amine is sourced from PubChem (CID 115255698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).