4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid

C22H20N2O6 — CID 170852092

IUPAC4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid
SMILESNc1ccc(Cc2ccc(N)cc2)cc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C13H14N2.C9H6O6/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-8H,9,14-15H2;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyTZAMQGSXWTYELG-UHFFFAOYSA-N
MW408.41 g/mol
LogP3.22
Rot. Bonds5

About 4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid

4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid (PubChem CID 170852092) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid
PubChem CID170852092
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid
SMILESNc1ccc(Cc2ccc(N)cc2)cc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C13H14N2.C9H6O6/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-8H,9,14-15H2;1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKeyTZAMQGSXWTYELG-UHFFFAOYSA-N
XLogP3.22
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid (CID 170852092) is 4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid is Nc1ccc(Cc2ccc(N)cc2)cc1.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid?
The InChIKey is TZAMQGSXWTYELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2.C9H6O6/c14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-8H,9,14-15H2;1-3H,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid?
4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid has a molecular weight of 408.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;benzene-1,2,4-tricarboxylic acid is sourced from PubChem (CID 170852092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).