2-[(4-hexylanilino)methyl]isoindole-1,3-dione

C21H24N2O2 — CID 3095699

IUPAC2-[(4-hexylanilino)methyl]isoindole-1,3-dione
SMILESCCCCCCc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H24N2O2/c1-2-3-4-5-8-16-11-13-17(14-12-16)22-15-23-20(24)18-9-6-7-10-19(18)21(23)25/h6-7,9-14,22H,2-5,8,15H2,1H3
InChIKeyWSAACYGKJZDHKM-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.47
Rot. Bonds8

About 2-[(4-hexylanilino)methyl]isoindole-1,3-dione

2-[(4-hexylanilino)methyl]isoindole-1,3-dione (PubChem CID 3095699) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-[(4-hexylanilino)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(4-hexylanilino)methyl]isoindole-1,3-dione
PubChem CID3095699
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name2-[(4-hexylanilino)methyl]isoindole-1,3-dione
SMILESCCCCCCc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C21H24N2O2/c1-2-3-4-5-8-16-11-13-17(14-12-16)22-15-23-20(24)18-9-6-7-10-19(18)21(23)25/h6-7,9-14,22H,2-5,8,15H2,1H3
InChIKeyWSAACYGKJZDHKM-UHFFFAOYSA-N
XLogP4.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(4-pentylphenyl)acetamide
CID 26776950
2-(4-decylanilino)isoindole-1,3-dione
CID 20696092
[4-[(1,3-dioxoisoindol-2-yl)methylamino]phenyl] pentanoate
CID 4105458
N-ethyl-4-nonylaniline
CID 154108619
2-[(4-propanoylanilino)methyl]isoindole-1,3-dione
CID 134086677
N-(4-butylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2204148
4-pentyl-N-(2-phenylethyl)aniline
CID 29284918
2-(1,3-dioxoisoindol-2-yl)-N-octadecylacetamide
CID 177420701
(1,3-dioxoisoindol-2-yl) 4-decylbenzenesulfonate
CID 139975695
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
2-[(4-propylphenyl)methyl]isoindole-1,3-dione
CID 118513791
CID 171374663
CID 171374663

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hexylanilino)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(4-hexylanilino)methyl]isoindole-1,3-dione (CID 3095699) is 2-[(4-hexylanilino)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(4-hexylanilino)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(4-hexylanilino)methyl]isoindole-1,3-dione is CCCCCCc1ccc(NCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-hexylanilino)methyl]isoindole-1,3-dione?
The InChIKey is WSAACYGKJZDHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-3-4-5-8-16-11-13-17(14-12-16)22-15-23-20(24)18-9-6-7-10-19(18)21(23)25/h6-7,9-14,22H,2-5,8,15H2,1H3.
What are the key properties of 2-[(4-hexylanilino)methyl]isoindole-1,3-dione?
2-[(4-hexylanilino)methyl]isoindole-1,3-dione has a molecular weight of 336.44 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hexylanilino)methyl]isoindole-1,3-dione is sourced from PubChem (CID 3095699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).