4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid

C22H18N2O5 — CID 170852100

IUPAC4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESNc1ccc(Cc2ccc(N)cc2)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C13H14N2.C9H4O5/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-8H,9,14-15H2;1-3H,(H,10,11)
InChIKeyHSRJSUBAUTZYOA-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.14
Rot. Bonds3

About 4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid

4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid (PubChem CID 170852100) has the molecular formula C22H18N2O5 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid
PubChem CID170852100
Molecular FormulaC22H18N2O5
Molecular Weight390.40 g/mol
Exact Mass390.12
IUPAC Name4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESNc1ccc(Cc2ccc(N)cc2)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C13H14N2.C9H4O5/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-8H,9,14-15H2;1-3H,(H,10,11)
InChIKeyHSRJSUBAUTZYOA-UHFFFAOYSA-N
XLogP3.14
TPSA132.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

Anilinephthalein
CID 68183
Furo[3,4-f][2]benzofuran-1,3,5,7-tetrone;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
CID 272598
Bpda tfmb
CID 131720099
4-[4-Amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 145429893
4-[2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 159161438
Benzene-1,4-diamine;5-(1,3-dioxo-2-benzofuran-5-yl)-2-benzofuran-1,3-dione
CID 159673650
(2Z)-2-[(4-aminophenyl)methylidene]-1,3-dioxoindene-5-carboxylic acid
CID 155550182
1,3-Dioxo-1,3-dihydro-2-benzofuran-5-carboxylic acid--1,1'-methylenebis(4-isocyanatobenzene) (1/1)
CID 168264
4-[(4-Aminophenyl)methyl]aniline;dimethyl benzene-1,4-dicarboxylate;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol
CID 170698
4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid;(1S,2R,6S,7R)-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6452814
1,3-Dioxo-2-benzofuran-5-carboxylic acid;hexanedioic acid;1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene
CID 6453358
Skybond 703
CID 156614081

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid (CID 170852100) is 4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid is Nc1ccc(Cc2ccc(N)cc2)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid?
The InChIKey is HSRJSUBAUTZYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C9H4O5/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12/h1-8H,9,14-15H2;1-3H,(H,10,11).
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid?
4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid has a molecular weight of 390.40 g/mol, XLogP of 3.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;1,3-dioxo-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 170852100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).