5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one

C19H19ClN2O — CID 46917716

IUPAC5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one
SMILESCCCn1ccc2c(NCc3ccccc3Cl)cccc2c1=O
InChIInChI=1S/C19H19ClN2O/c1-2-11-22-12-10-15-16(19(22)23)7-5-9-18(15)21-13-14-6-3-4-8-17(14)20/h3-10,12,21H,2,11,13H2,1H3
InChIKeyMCJFNXTZCHTFPE-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.68
Rot. Bonds5

About 5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one

5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one (PubChem CID 46917716) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one
PubChem CID46917716
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one
SMILESCCCn1ccc2c(NCc3ccccc3Cl)cccc2c1=O
InChIInChI=1S/C19H19ClN2O/c1-2-11-22-12-10-15-16(19(22)23)7-5-9-18(15)21-13-14-6-3-4-8-17(14)20/h3-10,12,21H,2,11,13H2,1H3
InChIKeyMCJFNXTZCHTFPE-UHFFFAOYSA-N
XLogP4.68
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one?
The IUPAC name of 5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one (CID 46917716) is 5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one?
The canonical SMILES for 5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one is CCCn1ccc2c(NCc3ccccc3Cl)cccc2c1=O.
What is the InChIKey of 5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one?
The InChIKey is MCJFNXTZCHTFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-2-11-22-12-10-15-16(19(22)23)7-5-9-18(15)21-13-14-6-3-4-8-17(14)20/h3-10,12,21H,2,11,13H2,1H3.
What are the key properties of 5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one?
5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one has a molecular weight of 326.83 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methylamino]-2-propylisoquinolin-1-one is sourced from PubChem (CID 46917716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).