4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

C11H16N2O — CID 95732936

IUPAC4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESCc1[nH]c(=O)c(CN)c2c1CCCC2
InChIInChI=1S/C11H16N2O/c1-7-8-4-2-3-5-9(8)10(6-12)11(14)13-7/h2-6,12H2,1H3,(H,13,14)
InChIKeyIMQJERUFPGBLTJ-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.02
Rot. Bonds1

About 4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (PubChem CID 95732936) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
PubChem CID95732936
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one
SMILESCc1[nH]c(=O)c(CN)c2c1CCCC2
InChIInChI=1S/C11H16N2O/c1-7-8-4-2-3-5-9(8)10(6-12)11(14)13-7/h2-6,12H2,1H3,(H,13,14)
InChIKeyIMQJERUFPGBLTJ-UHFFFAOYSA-N
XLogP1.02
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The IUPAC name of 4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one (CID 95732936) is 4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one.
What is the SMILES notation for 4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The canonical SMILES for 4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is Cc1[nH]c(=O)c(CN)c2c1CCCC2.
What is the InChIKey of 4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
The InChIKey is IMQJERUFPGBLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-7-8-4-2-3-5-9(8)10(6-12)11(14)13-7/h2-6,12H2,1H3,(H,13,14).
What are the key properties of 4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one?
4-(aminomethyl)-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one has a molecular weight of 192.26 g/mol, XLogP of 1.02, 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-5,6,7,8-tetrahydro-2H-isoquinolin-3-one is sourced from PubChem (CID 95732936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).