1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine

C20H25ClN2O — CID 21389660

IUPAC1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine
SMILESCCCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21.CNC
InChIInChI=1S/C18H18ClNO.C2H7N/c1-2-5-16-14-6-3-4-7-15(14)17(20-18(16)21)12-8-10-13(19)11-9-12;1-3-2/h3-4,6-11,16-17H,2,5H2,1H3,(H,20,21);3H,1-2H3
InChIKeyJHIGCMXCLDTICS-UHFFFAOYSA-N
MW344.89 g/mol
LogP4.28
Rot. Bonds3

About 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine

1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine (PubChem CID 21389660) has the molecular formula C20H25ClN2O and a molecular weight of 344.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine
PubChem CID21389660
Molecular FormulaC20H25ClN2O
Molecular Weight344.89 g/mol
Exact Mass344.17
IUPAC Name1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine
SMILESCCCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21.CNC
InChIInChI=1S/C18H18ClNO.C2H7N/c1-2-5-16-14-6-3-4-7-15(14)17(20-18(16)21)12-8-10-13(19)11-9-12;1-3-2/h3-4,6-11,16-17H,2,5H2,1H3,(H,20,21);3H,1-2H3
InChIKeyJHIGCMXCLDTICS-UHFFFAOYSA-N
XLogP4.28
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine?
The IUPAC name of 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine (CID 21389660) is 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine?
The canonical SMILES for 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine is CCCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21.CNC.
What is the InChIKey of 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine?
The InChIKey is JHIGCMXCLDTICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO.C2H7N/c1-2-5-16-14-6-3-4-7-15(14)17(20-18(16)21)12-8-10-13(19)11-9-12;1-3-2/h3-4,6-11,16-17H,2,5H2,1H3,(H,20,21);3H,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine?
1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine has a molecular weight of 344.89 g/mol, XLogP of 4.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-propyl-2,4-dihydro-1H-isoquinolin-3-one;N-methylmethanamine is sourced from PubChem (CID 21389660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).