1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine

C21H27ClN2O — CID 21389674

IUPAC1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine
SMILESCCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21.CCNCC
InChIInChI=1S/C17H16ClNO.C4H11N/c1-2-13-14-5-3-4-6-15(14)16(19-17(13)20)11-7-9-12(18)10-8-11;1-3-5-4-2/h3-10,13,16H,2H2,1H3,(H,19,20);5H,3-4H2,1-2H3
InChIKeyAFHCMDDHWUPBTM-UHFFFAOYSA-N
MW358.91 g/mol
LogP4.67
Rot. Bonds4

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

1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine (PubChem CID 21389674) has the molecular formula C21H27ClN2O and a molecular weight of 358.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine
PubChem CID21389674
Molecular FormulaC21H27ClN2O
Molecular Weight358.91 g/mol
Exact Mass358.18
IUPAC Name1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine
SMILESCCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21.CCNCC
InChIInChI=1S/C17H16ClNO.C4H11N/c1-2-13-14-5-3-4-6-15(14)16(19-17(13)20)11-7-9-12(18)10-8-11;1-3-5-4-2/h3-10,13,16H,2H2,1H3,(H,19,20);5H,3-4H2,1-2H3
InChIKeyAFHCMDDHWUPBTM-UHFFFAOYSA-N
XLogP4.67
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.91
LogP ≤ 54.67
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-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine?
The IUPAC name of 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine (CID 21389674) is 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine?
The canonical SMILES for 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine is CCC1C(=O)NC(c2ccc(Cl)cc2)c2ccccc21.CCNCC.
What is the InChIKey of 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine?
The InChIKey is AFHCMDDHWUPBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO.C4H11N/c1-2-13-14-5-3-4-6-15(14)16(19-17(13)20)11-7-9-12(18)10-8-11;1-3-5-4-2/h3-10,13,16H,2H2,1H3,(H,19,20);5H,3-4H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine?
1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine has a molecular weight of 358.91 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one;N-ethylethanamine is sourced from PubChem (CID 21389674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).