5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid

C12H14N4O2 — CID 54951052

IUPAC5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
SMILESNc1ccc(NCCn2ccnc2)c(C(=O)O)c1
InChIInChI=1S/C12H14N4O2/c13-9-1-2-11(10(7-9)12(17)18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6,13H2,(H,17,18)
InChIKeyYSDHHCOQHYJVPG-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.28
Rot. Bonds5

About 5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid

5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid (PubChem CID 54951052) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
PubChem CID54951052
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid
SMILESNc1ccc(NCCn2ccnc2)c(C(=O)O)c1
InChIInChI=1S/C12H14N4O2/c13-9-1-2-11(10(7-9)12(17)18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6,13H2,(H,17,18)
InChIKeyYSDHHCOQHYJVPG-UHFFFAOYSA-N
XLogP1.28
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-N-(2-imidazol-1-ylethyl)benzene-1,4-diamine
CID 61324074
methyl 5-amino-2-(3-imidazol-1-ylpropylamino)benzoate
CID 61306233
2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
CID 115545705
5-amino-2-[2-(1-methylpyrazol-3-yl)ethylamino]benzoic acid
CID 106106257
2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid
CID 62945455
2-bromo-4-(2-imidazol-1-ylethylamino)benzoic acid
CID 107281777
4-(2-imidazol-1-ylethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709977
5-amino-2-(2-imidazol-1-ylethylamino)pyridine-3-carboxamide
CID 61358020
4-bromo-1-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61324281
2-N-(2-imidazol-1-ylethyl)benzene-1,2-diamine
CID 61325096
5-amino-2-hydroxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 89368560
4-amino-3-(3-imidazol-1-ylpropylamino)benzoic acid
CID 82784816

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid?
The IUPAC name of 5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid (CID 54951052) is 5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid.
What is the SMILES notation for 5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid?
The canonical SMILES for 5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid is Nc1ccc(NCCn2ccnc2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid?
The InChIKey is YSDHHCOQHYJVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c13-9-1-2-11(10(7-9)12(17)18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,15H,4,6,13H2,(H,17,18).
What are the key properties of 5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid?
5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-imidazol-1-ylethylamino)benzoic acid is sourced from PubChem (CID 54951052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).