4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one

C16H16N2O2 — CID 82165808

IUPAC4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one
SMILESCOc1ccc(C)cc1N1Cc2c(N)cccc2C1=O
InChIInChI=1S/C16H16N2O2/c1-10-6-7-15(20-2)14(8-10)18-9-12-11(16(18)19)4-3-5-13(12)17/h3-8H,9,17H2,1-2H3
InChIKeyQCYAPRRSAIVTOE-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.75
Rot. Bonds2

About 4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one

4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one (PubChem CID 82165808) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one
PubChem CID82165808
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one
SMILESCOc1ccc(C)cc1N1Cc2c(N)cccc2C1=O
InChIInChI=1S/C16H16N2O2/c1-10-6-7-15(20-2)14(8-10)18-9-12-11(16(18)19)4-3-5-13(12)17/h3-8H,9,17H2,1-2H3
InChIKeyQCYAPRRSAIVTOE-UHFFFAOYSA-N
XLogP2.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-(2,5-dimethylphenyl)-3H-isoindol-1-one
CID 82165789
4-amino-2-(4-chloro-2-methoxy-5-methylphenyl)-3H-isoindol-1-one
CID 82165839
4-amino-2-(2-ethylphenyl)-3H-isoindol-1-one
CID 82165788
4-amino-2-iodo-3H-isoindol-1-one
CID 134313534
4-amino-2-(1-methoxypropan-2-yl)-3H-isoindol-1-one
CID 67972939
1-(2-methoxy-5-methylphenyl)-2,5-dimethylpyrrole
CID 39243590
4-(2-methoxy-5-methylphenyl)piperazine-2,6-dione
CID 55236738
4-amino-2-naphthalen-2-yl-3H-isoindol-1-one
CID 82165815
4-amino-2-(3,4-dichlorophenyl)-3H-isoindol-1-one
CID 82165835
1-(2-methoxy-5-methylphenyl)-4,4-dimethylpiperidin-3-one
CID 117025206
1-(2-methoxy-5-methylphenyl)-1,5-diazocan-2-one
CID 117014442
1-(2-methoxy-5-methylphenyl)-3-methylpyrrole-2,5-dione
CID 43090977

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one?
The IUPAC name of 4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one (CID 82165808) is 4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one?
The canonical SMILES for 4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one is COc1ccc(C)cc1N1Cc2c(N)cccc2C1=O.
What is the InChIKey of 4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one?
The InChIKey is QCYAPRRSAIVTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-10-6-7-15(20-2)14(8-10)18-9-12-11(16(18)19)4-3-5-13(12)17/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one?
4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one has a molecular weight of 268.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-methoxy-5-methylphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 82165808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).