3(2H)-Isoquinolinone, 1,4-dihydro-1-(4-aminophenyl)-4,4-dimethyl-

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Basic information

CAS: 40119-29-7
Standard SMILES: CC1(C)C(=O)NC(c2ccc(N)cc2)c2ccccc21
InChIKey: HFEQWUAVFWWXOQ-UHFFFAOYSA-N
Molecular formula: C17H18N2O
Average molar mass: 266.34 g/mol
Monoisotopic mass: 266.1419132

Names & identifiers

Preferred name: 3(2H)-Isoquinolinone, 1,4-dihydro-1-(4-aminophenyl)-4,4-dimethyl-
IUPAC: 1-(4-aminophenyl)-4,4-dimethyl-1,2-dihydroisoquinolin-3-one

Names & synonyms

40119-29-73(2H)-Isoquinolinone, 1,4-dihydro-1-(4-aminophenyl)-4,4-dimethyl-RefChem:1065437BRN 04850731,4-Dihydro-1-(4-aminophenyl)-4,4-dimethyl-3(2H)-isoquinolinoneCHEMBL3277835SCHEMBL11835295DTXSID90960563HFEQWUAVFWWXOQ-UHFFFAOYSA-N1-(4-Aminophenyl)-4,4-dimethyl-1,4-dihydroisoquinolin-3-ol1-(4'-aminophenyl)-1,4-dihydro-4,4-dimethyl-3(2H)-isoquinolinone

Database identifiers

CAS: 40119-29-7
PubChem CID: 218063
DTXSID: DTXSID90960563
ChEMBL: CHEMBL3277835

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 55.1 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 20
Formal charge: 0
Complexity: 371

Related reactions

2 records

New reaction record

HRID 267926As reactantuspto-grants-1976_03

HRID 2345126As reactantTraining data from https://doi.org/10.1039/C8SC04228D (10/10)

Compound notes

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