2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine

C17H23N3 — CID 104504036

IUPAC2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine
SMILESCC1CCCCN1C(CN)c1cncc2ccccc12
InChIInChI=1S/C17H23N3/c1-13-6-4-5-9-20(13)17(10-18)16-12-19-11-14-7-2-3-8-15(14)16/h2-3,7-8,11-13,17H,4-6,9-10,18H2,1H3
InChIKeyGXHKIFVGULFTMU-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.11
Rot. Bonds3

About 2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine

2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine (PubChem CID 104504036) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine.

Molecular Properties

Compound Name2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine
PubChem CID104504036
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine
SMILESCC1CCCCN1C(CN)c1cncc2ccccc12
InChIInChI=1S/C17H23N3/c1-13-6-4-5-9-20(13)17(10-18)16-12-19-11-14-7-2-3-8-15(14)16/h2-3,7-8,11-13,17H,4-6,9-10,18H2,1H3
InChIKeyGXHKIFVGULFTMU-UHFFFAOYSA-N
XLogP3.11
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine?
The IUPAC name of 2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine (CID 104504036) is 2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine.
What is the SMILES notation for 2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine?
The canonical SMILES for 2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine is CC1CCCCN1C(CN)c1cncc2ccccc12.
What is the InChIKey of 2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine?
The InChIKey is GXHKIFVGULFTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-13-6-4-5-9-20(13)17(10-18)16-12-19-11-14-7-2-3-8-15(14)16/h2-3,7-8,11-13,17H,4-6,9-10,18H2,1H3.
What are the key properties of 2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine?
2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine has a molecular weight of 269.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-2-(2-methylpiperidin-1-yl)ethanamine is sourced from PubChem (CID 104504036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).