1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one

C17H17ClN2O — CID 21389634

IUPAC1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one
SMILESCCC1C(=O)NC(c2ccc(Cl)c(N)c2)c2ccccc21
InChIInChI=1S/C17H17ClN2O/c1-2-11-12-5-3-4-6-13(12)16(20-17(11)21)10-7-8-14(18)15(19)9-10/h3-9,11,16H,2,19H2,1H3,(H,20,21)
InChIKeyAYKPSFJPZDOLOX-UHFFFAOYSA-N
MW300.79 g/mol
LogP3.63
Rot. Bonds2

About 1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one

1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 21389634) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID21389634
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one
SMILESCCC1C(=O)NC(c2ccc(Cl)c(N)c2)c2ccccc21
InChIInChI=1S/C17H17ClN2O/c1-2-11-12-5-3-4-6-13(12)16(20-17(11)21)10-7-8-14(18)15(19)9-10/h3-9,11,16H,2,19H2,1H3,(H,20,21)
InChIKeyAYKPSFJPZDOLOX-UHFFFAOYSA-N
XLogP3.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one (CID 21389634) is 1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one is CCC1C(=O)NC(c2ccc(Cl)c(N)c2)c2ccccc21.
What is the InChIKey of 1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is AYKPSFJPZDOLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-2-11-12-5-3-4-6-13(12)16(20-17(11)21)10-7-8-14(18)15(19)9-10/h3-9,11,16H,2,19H2,1H3,(H,20,21).
What are the key properties of 1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one?
1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 300.79 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-chlorophenyl)-4-ethyl-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 21389634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).