2-[(4-aminoanthracen-2-yl)amino]benzoic acid

C21H16N2O2 — CID 141063640

IUPAC2-[(4-aminoanthracen-2-yl)amino]benzoic acid
SMILESNc1cc(Nc2ccccc2C(=O)O)cc2cc3ccccc3cc12
InChIInChI=1S/C21H16N2O2/c22-19-12-16(23-20-8-4-3-7-17(20)21(24)25)10-15-9-13-5-1-2-6-14(13)11-18(15)19/h1-12,23H,22H2,(H,24,25)
InChIKeyHASUQKBNONHKSH-UHFFFAOYSA-N
MW328.37 g/mol
LogP5.02
Rot. Bonds3

About 2-[(4-aminoanthracen-2-yl)amino]benzoic acid

2-[(4-aminoanthracen-2-yl)amino]benzoic acid (PubChem CID 141063640) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-[(4-aminoanthracen-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4-aminoanthracen-2-yl)amino]benzoic acid
PubChem CID141063640
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name2-[(4-aminoanthracen-2-yl)amino]benzoic acid
SMILESNc1cc(Nc2ccccc2C(=O)O)cc2cc3ccccc3cc12
InChIInChI=1S/C21H16N2O2/c22-19-12-16(23-20-8-4-3-7-17(20)21(24)25)10-15-9-13-5-1-2-6-14(13)11-18(15)19/h1-12,23H,22H2,(H,24,25)
InChIKeyHASUQKBNONHKSH-UHFFFAOYSA-N
XLogP5.02
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.37
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
4-methoxyaniline;2-(4-methoxyanilino)benzoic acid
CID 158145987
2-(naphthalen-2-ylamino)benzamide
CID 70089831
3-amino-2-(naphthalen-2-ylamino)benzoic acid
CID 115934693
2-(4-hydroxyanilino)benzoic acid
CID 11593806
2-(2-amino-5-chloroanilino)benzoic acid
CID 59783721
2-[4,5-dicarbamoyl-2-(2-carboxyanilino)anilino]benzoic acid
CID 22076419
2-amino-N-anthracen-1-ylbenzamide
CID 175805968
sodium;2-anilinobenzoic acid;formate
CID 174516679
5-amino-2-(anthracen-9-ylamino)benzoic acid
CID 123740477
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminoanthracen-2-yl)amino]benzoic acid?
The IUPAC name of 2-[(4-aminoanthracen-2-yl)amino]benzoic acid (CID 141063640) is 2-[(4-aminoanthracen-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(4-aminoanthracen-2-yl)amino]benzoic acid?
The canonical SMILES for 2-[(4-aminoanthracen-2-yl)amino]benzoic acid is Nc1cc(Nc2ccccc2C(=O)O)cc2cc3ccccc3cc12.
What is the InChIKey of 2-[(4-aminoanthracen-2-yl)amino]benzoic acid?
The InChIKey is HASUQKBNONHKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c22-19-12-16(23-20-8-4-3-7-17(20)21(24)25)10-15-9-13-5-1-2-6-14(13)11-18(15)19/h1-12,23H,22H2,(H,24,25).
What are the key properties of 2-[(4-aminoanthracen-2-yl)amino]benzoic acid?
2-[(4-aminoanthracen-2-yl)amino]benzoic acid has a molecular weight of 328.37 g/mol, XLogP of 5.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminoanthracen-2-yl)amino]benzoic acid is sourced from PubChem (CID 141063640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).