2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine

C16H21BrN4 — CID 106536597

IUPAC2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine
SMILESCC(CN)N1CCN(c2nccc3c(Br)cccc23)CC1
InChIInChI=1S/C16H21BrN4/c1-12(11-18)20-7-9-21(10-8-20)16-14-3-2-4-15(17)13(14)5-6-19-16/h2-6,12H,7-11,18H2,1H3
InChIKeyBPCXUUZYKRIXJM-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.47
Rot. Bonds3

About 2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine

2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine (PubChem CID 106536597) has the molecular formula C16H21BrN4 and a molecular weight of 349.28 g/mol. Its IUPAC name is 2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine
PubChem CID106536597
Molecular FormulaC16H21BrN4
Molecular Weight349.28 g/mol
Exact Mass348.09
IUPAC Name2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine
SMILESCC(CN)N1CCN(c2nccc3c(Br)cccc23)CC1
InChIInChI=1S/C16H21BrN4/c1-12(11-18)20-7-9-21(10-8-20)16-14-3-2-4-15(17)13(14)5-6-19-16/h2-6,12H,7-11,18H2,1H3
InChIKeyBPCXUUZYKRIXJM-UHFFFAOYSA-N
XLogP2.47
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromoisoquinolin-1-yl)-3-propan-2-ylazetidin-3-amine
CID 106543422
N-[[1-(5-bromoisoquinolin-1-yl)piperidin-4-yl]methyl]ethanamine
CID 106540909
1-(5-bromoisoquinolin-1-yl)-5-methylpiperidin-3-amine
CID 106540899
1-(5-bromoisoquinolin-1-yl)-3-methylpiperidin-3-ol
CID 103889072
5-bromo-1-(3-bromo-4-methylpiperidin-1-yl)isoquinoline
CID 106543296
3-[4-(1-aminopropan-2-yl)piperazin-1-yl]-1-propan-2-ylpyrazin-2-one
CID 63339161
1-(azetidin-1-yl)-5-propan-2-ylisoquinoline
CID 176668172
3-[4-(3-bromo-2-pyridinyl)piperazin-1-yl]pentan-1-amine
CID 61375225
1-(5-bromoisoquinolin-1-yl)-3-methylpyrrolidine-2-carboxylic acid
CID 106536499
1-(5-bromoisoquinolin-1-yl)pyrrolidine-3-carboxylic acid
CID 106536146
1-(5-bromoisoquinolin-1-yl)-1,2,4-triazol-3-amine
CID 106541716
4-[4-(1-aminopropan-2-yl)piperazin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136972830

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine?
The IUPAC name of 2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine (CID 106536597) is 2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine?
The canonical SMILES for 2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine is CC(CN)N1CCN(c2nccc3c(Br)cccc23)CC1.
What is the InChIKey of 2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine?
The InChIKey is BPCXUUZYKRIXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4/c1-12(11-18)20-7-9-21(10-8-20)16-14-3-2-4-15(17)13(14)5-6-19-16/h2-6,12H,7-11,18H2,1H3.
What are the key properties of 2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine?
2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine has a molecular weight of 349.28 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromoisoquinolin-1-yl)piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 106536597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).