2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine

C16H21ClN4 — CID 123276257

IUPAC2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine
SMILESCN1CCN(c2nc(CCN)cc3cccc(Cl)c23)CC1
InChIInChI=1S/C16H21ClN4/c1-20-7-9-21(10-8-20)16-15-12(3-2-4-14(15)17)11-13(19-16)5-6-18/h2-4,11H,5-10,18H2,1H3
InChIKeyLKBOBXBYMPICBR-UHFFFAOYSA-N
MW304.82 g/mol
LogP2.14
Rot. Bonds3

About 2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine

2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine (PubChem CID 123276257) has the molecular formula C16H21ClN4 and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine.

Molecular Properties

Compound Name2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine
PubChem CID123276257
Molecular FormulaC16H21ClN4
Molecular Weight304.82 g/mol
Exact Mass304.15
IUPAC Name2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine
SMILESCN1CCN(c2nc(CCN)cc3cccc(Cl)c23)CC1
InChIInChI=1S/C16H21ClN4/c1-20-7-9-21(10-8-20)16-15-12(3-2-4-14(15)17)11-13(19-16)5-6-18/h2-4,11H,5-10,18H2,1H3
InChIKeyLKBOBXBYMPICBR-UHFFFAOYSA-N
XLogP2.14
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine
CID 68747598
N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 69097668
2,5-dichloro-3-(4-methylpiperazin-1-yl)quinoxaline
CID 141114879
1-methyl-4-(3,5,6-trichloro-2-pyridinyl)piperazine
CID 102750107
[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]methanamine
CID 62300509
2-(8-chloro-4-methylquinolin-2-yl)ethanamine
CID 82575547
4-amino-6-[[8-methyl-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]methylamino]pyrimidine-5-carboximidoyl iodide
CID 138600587
[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]methanamine
CID 62945829
2-(5-chloro-4,8-dimethylquinolin-2-yl)ethanamine
CID 82575558
[3,5-dichloro-6-(4-methylpiperazin-1-yl)-2-pyridinyl]hydrazine
CID 102762367
8-(4-methylpiperazin-1-yl)naphthalen-2-amine
CID 23353484
2-[6-(6-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-methylpyrimidin-4-yl]ethanamine
CID 56712173

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine?
The IUPAC name of 2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine (CID 123276257) is 2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine.
What is the SMILES notation for 2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine?
The canonical SMILES for 2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine is CN1CCN(c2nc(CCN)cc3cccc(Cl)c23)CC1.
What is the InChIKey of 2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine?
The InChIKey is LKBOBXBYMPICBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-20-7-9-21(10-8-20)16-15-12(3-2-4-14(15)17)11-13(19-16)5-6-18/h2-4,11H,5-10,18H2,1H3.
What are the key properties of 2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine?
2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine has a molecular weight of 304.82 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine is sourced from PubChem (CID 123276257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).