3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one

C13H18N2O — CID 155458917

IUPAC3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1ccc2c(c1)C(=O)NC(CN(C)C)C2
InChIInChI=1S/C13H18N2O/c1-9-4-5-10-7-11(8-15(2)3)14-13(16)12(10)6-9/h4-6,11H,7-8H2,1-3H3,(H,14,16)
InChIKeyMQDBHLAZWAURDT-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.21
Rot. Bonds2

About 3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one

3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 155458917) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID155458917
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1ccc2c(c1)C(=O)NC(CN(C)C)C2
InChIInChI=1S/C13H18N2O/c1-9-4-5-10-7-11(8-15(2)3)14-13(16)12(10)6-9/h4-6,11H,7-8H2,1-3H3,(H,14,16)
InChIKeyMQDBHLAZWAURDT-UHFFFAOYSA-N
XLogP1.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one (CID 155458917) is 3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one is Cc1ccc2c(c1)C(=O)NC(CN(C)C)C2.
What is the InChIKey of 3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is MQDBHLAZWAURDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-4-5-10-7-11(8-15(2)3)14-13(16)12(10)6-9/h4-6,11H,7-8H2,1-3H3,(H,14,16).
What are the key properties of 3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one?
3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 218.30 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-7-methyl-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 155458917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).