7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one

C17H16Cl2N2O — CID 177299432

IUPAC7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(Nc1ccc2c(c1)C(=O)NCC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O/c1-10(12-3-5-15(18)16(19)8-12)21-13-4-2-11-6-7-20-17(22)14(11)9-13/h2-5,8-10,21H,6-7H2,1H3,(H,20,22)
InChIKeyBEUAUDVTQBSFOO-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.45
Rot. Bonds3

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

7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 177299432) has the molecular formula C17H16Cl2N2O and a molecular weight of 335.23 g/mol. Its IUPAC name is 7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID177299432
Molecular FormulaC17H16Cl2N2O
Molecular Weight335.23 g/mol
Exact Mass334.06
IUPAC Name7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(Nc1ccc2c(c1)C(=O)NCC2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O/c1-10(12-3-5-15(18)16(19)8-12)21-13-4-2-11-6-7-20-17(22)14(11)9-13/h2-5,8-10,21H,6-7H2,1H3,(H,20,22)
InChIKeyBEUAUDVTQBSFOO-UHFFFAOYSA-N
XLogP4.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one (CID 177299432) is 7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one is CC(Nc1ccc2c(c1)C(=O)NCC2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is BEUAUDVTQBSFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O/c1-10(12-3-5-15(18)16(19)8-12)21-13-4-2-11-6-7-20-17(22)14(11)9-13/h2-5,8-10,21H,6-7H2,1H3,(H,20,22).
What are the key properties of 7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one?
7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 335.23 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-(3,4-dichlorophenyl)ethylamino]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 177299432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).