3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one

C12H14N2O — CID 84619894

IUPAC3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CCN)cc12
InChIInChI=1S/C12H14N2O/c1-8-3-2-4-10-11(8)7-9(5-6-13)14-12(10)15/h2-4,7H,5-6,13H2,1H3,(H,14,15)
InChIKeyBOTJWNMLNCGNGF-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.34
Rot. Bonds2

About 3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one

3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one (PubChem CID 84619894) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one
PubChem CID84619894
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(CCN)cc12
InChIInChI=1S/C12H14N2O/c1-8-3-2-4-10-11(8)7-9(5-6-13)14-12(10)15/h2-4,7H,5-6,13H2,1H3,(H,14,15)
InChIKeyBOTJWNMLNCGNGF-UHFFFAOYSA-N
XLogP1.34
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-5-methyl-2H-isoquinolin-1-one
CID 84618695
2-(4-methyl-1H-indol-2-yl)ethanamine
CID 28806674
3-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
CID 10378544
3-[2-[(2S,3S,5R)-5-(hydroxymethyl)-2,3-dimethylpyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
CID 58863438
3-[2-[(2S,4S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
CID 58863435
3-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-5-methyl-2H-isoquinolin-1-one
CID 10357458
ethyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 165441491
3-[4-[butyl(methyl)amino]-3-hydroxybutyl]-5-methyl-2H-isoquinolin-1-one;ethane
CID 142880249
3,22-dimethyl-8,17-diazatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,10,12,14,18,20-nonaene-9,16-dione
CID 22971523
methyl 5-methyl-1-oxo-2H-isoquinoline-3-carboxylate
CID 114517663
5-methyl-3-thiophen-2-yl-2H-isoquinolin-1-one
CID 142730761
2-amino-6-(2-aminoethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 152552673

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one (CID 84619894) is 3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(CCN)cc12.
What is the InChIKey of 3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one?
The InChIKey is BOTJWNMLNCGNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-8-3-2-4-10-11(8)7-9(5-6-13)14-12(10)15/h2-4,7H,5-6,13H2,1H3,(H,14,15).
What are the key properties of 3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one?
3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one has a molecular weight of 202.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 84619894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).