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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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).