N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine

C18H23N3 — CID 106775701

IUPACN-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine
SMILESCCNCc1cnc(N2CC3CCC2C3)c2ccccc12
InChIInChI=1S/C18H23N3/c1-2-19-10-14-11-20-18(17-6-4-3-5-16(14)17)21-12-13-7-8-15(21)9-13/h3-6,11,13,15,19H,2,7-10,12H2,1H3
InChIKeyVCLHTFZBSCZVLG-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.33
Rot. Bonds4

About N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine

N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine (PubChem CID 106775701) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine
PubChem CID106775701
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC NameN-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine
SMILESCCNCc1cnc(N2CC3CCC2C3)c2ccccc12
InChIInChI=1S/C18H23N3/c1-2-19-10-14-11-20-18(17-6-4-3-5-16(14)17)21-12-13-7-8-15(21)9-13/h3-6,11,13,15,19H,2,7-10,12H2,1H3
InChIKeyVCLHTFZBSCZVLG-UHFFFAOYSA-N
XLogP3.33
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine (CID 106775701) is N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine is CCNCc1cnc(N2CC3CCC2C3)c2ccccc12.
What is the InChIKey of N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine?
The InChIKey is VCLHTFZBSCZVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-2-19-10-14-11-20-18(17-6-4-3-5-16(14)17)21-12-13-7-8-15(21)9-13/h3-6,11,13,15,19H,2,7-10,12H2,1H3.
What are the key properties of N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine?
N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine has a molecular weight of 281.40 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methyl]ethanamine is sourced from PubChem (CID 106775701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).