2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid

C13H15N3O2 — CID 45156617

IUPAC2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid
SMILESCc1nc(-c2cccc(N)c2)n(CC(=O)O)c1C
InChIInChI=1S/C13H15N3O2/c1-8-9(2)16(7-12(17)18)13(15-8)10-4-3-5-11(14)6-10/h3-6H,7,14H2,1-2H3,(H,17,18)
InChIKeySRRFTKXZKASDPO-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.83
Rot. Bonds3

About 2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid

2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid (PubChem CID 45156617) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid
PubChem CID45156617
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid
SMILESCc1nc(-c2cccc(N)c2)n(CC(=O)O)c1C
InChIInChI=1S/C13H15N3O2/c1-8-9(2)16(7-12(17)18)13(15-8)10-4-3-5-11(14)6-10/h3-6H,7,14H2,1-2H3,(H,17,18)
InChIKeySRRFTKXZKASDPO-UHFFFAOYSA-N
XLogP1.83
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid (CID 45156617) is 2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid is Cc1nc(-c2cccc(N)c2)n(CC(=O)O)c1C.
What is the InChIKey of 2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid?
The InChIKey is SRRFTKXZKASDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-8-9(2)16(7-12(17)18)13(15-8)10-4-3-5-11(14)6-10/h3-6H,7,14H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid?
2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid has a molecular weight of 245.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-aminophenyl)-4,5-dimethylimidazol-1-yl]acetic acid is sourced from PubChem (CID 45156617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).