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

C20H19ClN4 — CID 118715914

IUPAC4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline;hydrochloride
SMILESCl.Nc1ccc(/N=C2\c3ccccc3CN2c2ccc(N)cc2)cc1
InChIInChI=1S/C20H18N4.ClH/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;1H/b23-20+;
InChIKeyYORATYDUODSTHQ-NMSJBYGBSA-N
MW350.85 g/mol
LogP4.37
Rot. Bonds2

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

4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline;hydrochloride (PubChem CID 118715914) has the molecular formula C20H19ClN4 and a molecular weight of 350.85 g/mol. Its IUPAC name is 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline;hydrochloride.

Molecular Properties

Compound Name4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline;hydrochloride
PubChem CID118715914
Molecular FormulaC20H19ClN4
Molecular Weight350.85 g/mol
Exact Mass350.13
IUPAC Name4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline;hydrochloride
SMILESCl.Nc1ccc(/N=C2\c3ccccc3CN2c2ccc(N)cc2)cc1
InChIInChI=1S/C20H18N4.ClH/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;1H/b23-20+;
InChIKeyYORATYDUODSTHQ-NMSJBYGBSA-N
XLogP4.37
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 54.37
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;hydrochloride?
The IUPAC name of 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline;hydrochloride (CID 118715914) is 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline;hydrochloride.
What is the SMILES notation for 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline;hydrochloride?
The canonical SMILES for 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline;hydrochloride is Cl.Nc1ccc(/N=C2\c3ccccc3CN2c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline;hydrochloride?
The InChIKey is YORATYDUODSTHQ-NMSJBYGBSA-N. The full InChI is InChI=1S/C20H18N4.ClH/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;1H/b23-20+;.
What are the key properties of 4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline;hydrochloride?
4-[[2-(4-aminophenyl)-3H-isoindol-1-ylidene]amino]aniline;hydrochloride has a molecular weight of 350.85 g/mol, XLogP of 4.37, 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;hydrochloride is sourced from PubChem (CID 118715914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).