3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one

C19H20N2O — CID 71736278

IUPAC3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN(C)C)cc3)cc12
InChIInChI=1S/C19H20N2O/c1-13-5-4-6-16-17(13)11-18(20-19(16)22)15-9-7-14(8-10-15)12-21(2)3/h4-11H,12H2,1-3H3,(H,20,22)
InChIKeyAUNVTZZLENFGSL-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.57
Rot. Bonds3

About 3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one

3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one (PubChem CID 71736278) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one
PubChem CID71736278
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one
SMILESCc1cccc2c(=O)[nH]c(-c3ccc(CN(C)C)cc3)cc12
InChIInChI=1S/C19H20N2O/c1-13-5-4-6-16-17(13)11-18(20-19(16)22)15-9-7-14(8-10-15)12-21(2)3/h4-11H,12H2,1-3H3,(H,20,22)
InChIKeyAUNVTZZLENFGSL-UHFFFAOYSA-N
XLogP3.57
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one?
The IUPAC name of 3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one (CID 71736278) is 3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one?
The canonical SMILES for 3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one is Cc1cccc2c(=O)[nH]c(-c3ccc(CN(C)C)cc3)cc12.
What is the InChIKey of 3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one?
The InChIKey is AUNVTZZLENFGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-13-5-4-6-16-17(13)11-18(20-19(16)22)15-9-7-14(8-10-15)12-21(2)3/h4-11H,12H2,1-3H3,(H,20,22).
What are the key properties of 3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one?
3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one has a molecular weight of 292.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(dimethylamino)methyl]phenyl]-5-methyl-2H-isoquinolin-1-one is sourced from PubChem (CID 71736278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).