2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one

C18H20N2O — CID 83091171

IUPAC2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCNC(C)c1ccccc1N1CCc2ccccc2C1=O
InChIInChI=1S/C18H20N2O/c1-13(19-2)15-8-5-6-10-17(15)20-12-11-14-7-3-4-9-16(14)18(20)21/h3-10,13,19H,11-12H2,1-2H3
InChIKeySKCJFHPFHJTKKS-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.17
Rot. Bonds3

About 2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one

2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 83091171) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one
PubChem CID83091171
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one
SMILESCNC(C)c1ccccc1N1CCc2ccccc2C1=O
InChIInChI=1S/C18H20N2O/c1-13(19-2)15-8-5-6-10-17(15)20-12-11-14-7-3-4-9-16(14)18(20)21/h3-10,13,19H,11-12H2,1-2H3
InChIKeySKCJFHPFHJTKKS-UHFFFAOYSA-N
XLogP3.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one (CID 83091171) is 2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one is CNC(C)c1ccccc1N1CCc2ccccc2C1=O.
What is the InChIKey of 2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is SKCJFHPFHJTKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-13(19-2)15-8-5-6-10-17(15)20-12-11-14-7-3-4-9-16(14)18(20)21/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of 2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one?
2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 280.37 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(methylamino)ethyl]phenyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 83091171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).