5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one

C20H24N2O — CID 143527073

IUPAC5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one
SMILESCCCCCN1Cc2cc(-c3cccc(N)c3)cc(C)c2C1=O
InChIInChI=1S/C20H24N2O/c1-3-4-5-9-22-13-17-11-16(10-14(2)19(17)20(22)23)15-7-6-8-18(21)12-15/h6-8,10-12H,3-5,9,13,21H2,1-2H3
InChIKeyKTXILVCYZUQZRH-UHFFFAOYSA-N
MW308.43 g/mol
LogP4.39
Rot. Bonds5

About 5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one

5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one (PubChem CID 143527073) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one
PubChem CID143527073
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one
SMILESCCCCCN1Cc2cc(-c3cccc(N)c3)cc(C)c2C1=O
InChIInChI=1S/C20H24N2O/c1-3-4-5-9-22-13-17-11-16(10-14(2)19(17)20(22)23)15-7-6-8-18(21)12-15/h6-8,10-12H,3-5,9,13,21H2,1-2H3
InChIKeyKTXILVCYZUQZRH-UHFFFAOYSA-N
XLogP4.39
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one?
The IUPAC name of 5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one (CID 143527073) is 5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one.
What is the SMILES notation for 5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one?
The canonical SMILES for 5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one is CCCCCN1Cc2cc(-c3cccc(N)c3)cc(C)c2C1=O.
What is the InChIKey of 5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one?
The InChIKey is KTXILVCYZUQZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-3-4-5-9-22-13-17-11-16(10-14(2)19(17)20(22)23)15-7-6-8-18(21)12-15/h6-8,10-12H,3-5,9,13,21H2,1-2H3.
What are the key properties of 5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one?
5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one has a molecular weight of 308.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminophenyl)-7-methyl-2-pentyl-3H-isoindol-1-one is sourced from PubChem (CID 143527073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).