2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one

C17H18N2O — CID 25266665

IUPAC2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one
SMILESCc1ccc2c(c1)C(=O)N(c1ccc(N(C)C)cc1)C2
InChIInChI=1S/C17H18N2O/c1-12-4-5-13-11-19(17(20)16(13)10-12)15-8-6-14(7-9-15)18(2)3/h4-10H,11H2,1-3H3
InChIKeyFYSOMQMFFUVLEM-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.22
Rot. Bonds2

About 2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one

2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one (PubChem CID 25266665) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one
PubChem CID25266665
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one
SMILESCc1ccc2c(c1)C(=O)N(c1ccc(N(C)C)cc1)C2
InChIInChI=1S/C17H18N2O/c1-12-4-5-13-11-19(17(20)16(13)10-12)15-8-6-14(7-9-15)18(2)3/h4-10H,11H2,1-3H3
InChIKeyFYSOMQMFFUVLEM-UHFFFAOYSA-N
XLogP3.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one (CID 25266665) is 2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one is Cc1ccc2c(c1)C(=O)N(c1ccc(N(C)C)cc1)C2.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one?
The InChIKey is FYSOMQMFFUVLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-4-5-13-11-19(17(20)16(13)10-12)15-8-6-14(7-9-15)18(2)3/h4-10H,11H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one?
2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one has a molecular weight of 266.34 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-6-methyl-3H-isoindol-1-one is sourced from PubChem (CID 25266665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).