2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one

C17H18N2O — CID 104757868

IUPAC2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(N2CCc3ccccc3C2=O)cc1N
InChIInChI=1S/C17H18N2O/c1-11-9-12(2)16(10-15(11)18)19-8-7-13-5-3-4-6-14(13)17(19)20/h3-6,9-10H,7-8,18H2,1-2H3
InChIKeyWSZMOHPZMXTIFJ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.09
Rot. Bonds1

About 2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one

2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 104757868) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID104757868
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(N2CCc3ccccc3C2=O)cc1N
InChIInChI=1S/C17H18N2O/c1-11-9-12(2)16(10-15(11)18)19-8-7-13-5-3-4-6-14(13)17(19)20/h3-6,9-10H,7-8,18H2,1-2H3
InChIKeyWSZMOHPZMXTIFJ-UHFFFAOYSA-N
XLogP3.09
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
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 2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one (CID 104757868) is 2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(N2CCc3ccccc3C2=O)cc1N.
What is the InChIKey of 2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is WSZMOHPZMXTIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-11-9-12(2)16(10-15(11)18)19-8-7-13-5-3-4-6-14(13)17(19)20/h3-6,9-10H,7-8,18H2,1-2H3.
What are the key properties of 2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one?
2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 266.34 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2,4-dimethylphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 104757868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).