2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid

C15H14N2O4 — CID 928521

IUPAC2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
SMILESNc1cc(Cc2ccc(N)c(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C15H14N2O4/c16-12-4-2-8(6-11(12)15(20)21)5-9-1-3-10(14(18)19)13(17)7-9/h1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21)
InChIKeyJENMTGAOHMLDLL-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.84
Rot. Bonds4

About 2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid

2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid (PubChem CID 928521) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
PubChem CID928521
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
SMILESNc1cc(Cc2ccc(N)c(C(=O)O)c2)ccc1C(=O)O
InChIInChI=1S/C15H14N2O4/c16-12-4-2-8(6-11(12)15(20)21)5-9-1-3-10(14(18)19)13(17)7-9/h1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21)
InChIKeyJENMTGAOHMLDLL-UHFFFAOYSA-N
XLogP1.84
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-benzylbenzoic acid
CID 23538086
2-amino-4-(2-iodoethyl)benzoic acid
CID 150187722
2-amino-5-[[3-carboxy-4-(4-fluoroanilino)phenyl]methyl]benzoic acid
CID 25051400
2-amino-4-(2-nitroethyl)benzoic acid
CID 67245755
2-amino-4-(phenylsulfanylmethyl)benzoic acid
CID 142690990
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
2-amino-4-[2-(3-amino-4-carboxyphenyl)propyl]benzoic acid
CID 172783292
2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid
CID 18381152
tris(2-aminoterephthalic acid);iron
CID 146020005
2-methylpropyl 2-amino-5-[[4-amino-3-(2-methylpropoxycarbonyl)phenyl]methyl]benzoate
CID 101384332
2-amino-4-(bromomethyl)benzamide
CID 91583804
5-[(4-amino-3-formyloxyphenyl)methyl]-2-methylbenzoic acid
CID 157363776

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid?
The IUPAC name of 2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid (CID 928521) is 2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid?
The canonical SMILES for 2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid is Nc1cc(Cc2ccc(N)c(C(=O)O)c2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid?
The InChIKey is JENMTGAOHMLDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c16-12-4-2-8(6-11(12)15(20)21)5-9-1-3-10(14(18)19)13(17)7-9/h1-4,6-7H,5,16-17H2,(H,18,19)(H,20,21).
What are the key properties of 2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid?
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid has a molecular weight of 286.29 g/mol, XLogP of 1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 928521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).