5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one

C17H18N2O — CID 155495141

IUPAC5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3cccc(N(C)C)c3)ccc2C1=O
InChIInChI=1S/C17H18N2O/c1-18(2)15-6-4-5-12(10-15)13-7-8-16-14(9-13)11-19(3)17(16)20/h4-10H,11H2,1-3H3
InChIKeyVBCKTXQEDDXMEI-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.01
Rot. Bonds2

About 5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one

5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one (PubChem CID 155495141) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one
PubChem CID155495141
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one
SMILESCN1Cc2cc(-c3cccc(N(C)C)c3)ccc2C1=O
InChIInChI=1S/C17H18N2O/c1-18(2)15-6-4-5-12(10-15)13-7-8-16-14(9-13)11-19(3)17(16)20/h4-10H,11H2,1-3H3
InChIKeyVBCKTXQEDDXMEI-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[3-(dimethylamino)anilino]-2-methyl-3H-isoindol-1-one
CID 167300153
2-methyl-5-(4-methylphenyl)-3H-isoindol-1-one
CID 123197449
5-[4-(2-aminoethyl)phenyl]-2-methyl-3H-isoindol-1-one
CID 157017376
5-[3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]-2-methyl-3H-isoindol-1-one
CID 170508464
5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophene-2-carbaldehyde
CID 72793095
N-cyclopropyl-4-(2-methyl-1-oxo-3H-isoindol-5-yl)benzamide
CID 155505202
2,5-dimethylisoindole-1,3-dione;2,5-dimethyl-3H-isoindol-1-one
CID 142859605
5-(1H-imidazo[4,5-b]pyridin-5-yl)-2-methyl-3H-isoindol-1-one
CID 170286019
5-[6-(5-amino-3-pyridinyl)-3-pyridinyl]-2-methyl-3H-isoindol-1-one
CID 90042635
2-methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-3H-isoindol-1-one
CID 155909232
5-(2-ethyl-1H-imidazo[4,5-b]pyridin-6-yl)-2-methyl-3H-isoindol-1-one
CID 157017391
methyl-[6-(2-methyl-1-oxo-3H-isoindol-5-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]carbamic acid
CID 67502210

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one (CID 155495141) is 5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one is CN1Cc2cc(-c3cccc(N(C)C)c3)ccc2C1=O.
What is the InChIKey of 5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one?
The InChIKey is VBCKTXQEDDXMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-18(2)15-6-4-5-12(10-15)13-7-8-16-14(9-13)11-19(3)17(16)20/h4-10H,11H2,1-3H3.
What are the key properties of 5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one?
5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one has a molecular weight of 266.34 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)phenyl]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 155495141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).