4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one

C11H12N2O — CID 118095584

IUPAC4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one
SMILESCc1[nH]c(=O)c(CN)c2ccccc12
InChIInChI=1S/C11H12N2O/c1-7-8-4-2-3-5-9(8)10(6-12)11(14)13-7/h2-5H,6,12H2,1H3,(H,13,14)
InChIKeyWTAJRYBQRDUXOP-UHFFFAOYSA-N
MW188.23 g/mol
LogP1.30
Rot. Bonds1

About 4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one

4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one (PubChem CID 118095584) has the molecular formula C11H12N2O and a molecular weight of 188.23 g/mol. Its IUPAC name is 4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one
PubChem CID118095584
Molecular FormulaC11H12N2O
Molecular Weight188.23 g/mol
Exact Mass188.09
IUPAC Name4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one
SMILESCc1[nH]c(=O)c(CN)c2ccccc12
InChIInChI=1S/C11H12N2O/c1-7-8-4-2-3-5-9(8)10(6-12)11(14)13-7/h2-5H,6,12H2,1H3,(H,13,14)
InChIKeyWTAJRYBQRDUXOP-UHFFFAOYSA-N
XLogP1.30
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1,8-Dimethylisoquinolin-3-ol
CID 3238513
1,6-Dimethylisoquinolin-3-ol
CID 3240963
3-(Aminomethyl)-4,6-dimethyl-1,2-dihydropyridin-2-one
CID 7063844
1-Methylisoquinolin-3-ol
CID 3242031
3-(Aminomethyl)-4,6-dimethyl-1,2-dihydropyridin-2-one hydrochloride
CID 43810451
1,2,5,6,7,8-Hexahydro-1,6-naphthyridin-2-one hydrochloride
CID 66523912
3-(Aminomethyl)-6-methyl-4-propylpyridin-2(1H)-oneacetate
CID 67124140
2-Oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-3-carboxamide
CID 91623838
8,8-Dimethyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one hydrochloride
CID 155858877
1,4-dimethyl-2H-isoquinolin-3-one
CID 15252083
2-Hydroxy-7,8-dihydro-1,6-naphthyridin-5(6H)-one
CID 68008524
3-(Aminomethyl)-1,2,5,6,7,8-hexahydroquinolin-2-one
CID 50989747

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one?
The IUPAC name of 4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one (CID 118095584) is 4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one.
What is the SMILES notation for 4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one?
The canonical SMILES for 4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one is Cc1[nH]c(=O)c(CN)c2ccccc12.
What is the InChIKey of 4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one?
The InChIKey is WTAJRYBQRDUXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O/c1-7-8-4-2-3-5-9(8)10(6-12)11(14)13-7/h2-5H,6,12H2,1H3,(H,13,14).
What are the key properties of 4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one?
4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one has a molecular weight of 188.23 g/mol, XLogP of 1.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-methyl-2H-isoquinolin-3-one is sourced from PubChem (CID 118095584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).