1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one

C17H18N2O — CID 3048891

IUPAC1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
SMILESCC1(C)C(=O)NC(c2ccccc2N)c2ccccc21
InChIInChI=1S/C17H18N2O/c1-17(2)13-9-5-3-7-11(13)15(19-16(17)20)12-8-4-6-10-14(12)18/h3-10,15H,18H2,1-2H3,(H,19,20)
InChIKeyWLCXARDBSLUIBR-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.77
Rot. Bonds1

About 1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one

1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one (PubChem CID 3048891) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
PubChem CID3048891
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
SMILESCC1(C)C(=O)NC(c2ccccc2N)c2ccccc21
InChIInChI=1S/C17H18N2O/c1-17(2)13-9-5-3-7-11(13)15(19-16(17)20)12-8-4-6-10-14(12)18/h3-10,15H,18H2,1-2H3,(H,19,20)
InChIKeyWLCXARDBSLUIBR-UHFFFAOYSA-N
XLogP2.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.77
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-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
The IUPAC name of 1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one (CID 3048891) is 1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one is CC1(C)C(=O)NC(c2ccccc2N)c2ccccc21.
What is the InChIKey of 1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
The InChIKey is WLCXARDBSLUIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-17(2)13-9-5-3-7-11(13)15(19-16(17)20)12-8-4-6-10-14(12)18/h3-10,15H,18H2,1-2H3,(H,19,20).
What are the key properties of 1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one?
1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one has a molecular weight of 266.34 g/mol, XLogP of 2.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one is sourced from PubChem (CID 3048891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).