4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline

C20H18N4 — CID 118715912

IUPAC4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline
SMILESNc1ccc(/N=C2\c3ccccc3CN2c2ccc(N)cc2)cc1
InChIInChI=1S/C20H18N4/c21-15-5-9-17(10-6-15)23-20-19-4-2-1-3-14(19)13-24(20)18-11-7-16(22)8-12-18/h1-12H,13,21-22H2/b23-20+
InChIKeyAXSOFZTWNMHITO-BSYVCWPDSA-N
MW314.39 g/mol
LogP3.95
Rot. Bonds2

About 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline

4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline (PubChem CID 118715912) has the molecular formula C20H18N4 and a molecular weight of 314.39 g/mol. Its IUPAC name is 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline.

Molecular Properties

Compound Name4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline
PubChem CID118715912
Molecular FormulaC20H18N4
Molecular Weight314.39 g/mol
Exact Mass314.15
IUPAC Name4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline
SMILESNc1ccc(/N=C2\c3ccccc3CN2c2ccc(N)cc2)cc1
InChIInChI=1S/C20H18N4/c21-15-5-9-17(10-6-15)23-20-19-4-2-1-3-14(19)13-24(20)18-11-7-16(22)8-12-18/h1-12H,13,21-22H2/b23-20+
InChIKeyAXSOFZTWNMHITO-BSYVCWPDSA-N
XLogP3.95
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline?
The IUPAC name of 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline (CID 118715912) is 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline.
What is the SMILES notation for 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline?
The canonical SMILES for 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline is Nc1ccc(/N=C2\c3ccccc3CN2c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline?
The InChIKey is AXSOFZTWNMHITO-BSYVCWPDSA-N. The full InChI is InChI=1S/C20H18N4/c21-15-5-9-17(10-6-15)23-20-19-4-2-1-3-14(19)13-24(20)18-11-7-16(22)8-12-18/h1-12H,13,21-22H2/b23-20+.
What are the key properties of 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline?
4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline has a molecular weight of 314.39 g/mol, XLogP of 3.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline is sourced from PubChem (CID 118715912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).