[3-(2-aminophenyl)imidazol-4-yl]methyl acetate

C12H13N3O2 — CID 141071232

IUPAC[3-(2-aminophenyl)imidazol-4-yl]methyl acetate
SMILESCC(=O)OCc1cncn1-c1ccccc1N
InChIInChI=1S/C12H13N3O2/c1-9(16)17-7-10-6-14-8-15(10)12-5-3-2-4-11(12)13/h2-6,8H,7,13H2,1H3
InChIKeyPYPDNTNJFIZYNQ-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.52
Rot. Bonds3

About [3-(2-aminophenyl)imidazol-4-yl]methyl acetate

[3-(2-aminophenyl)imidazol-4-yl]methyl acetate (PubChem CID 141071232) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is [3-(2-aminophenyl)imidazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[3-(2-aminophenyl)imidazol-4-yl]methyl acetate
PubChem CID141071232
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name[3-(2-aminophenyl)imidazol-4-yl]methyl acetate
SMILESCC(=O)OCc1cncn1-c1ccccc1N
InChIInChI=1S/C12H13N3O2/c1-9(16)17-7-10-6-14-8-15(10)12-5-3-2-4-11(12)13/h2-6,8H,7,13H2,1H3
InChIKeyPYPDNTNJFIZYNQ-UHFFFAOYSA-N
XLogP1.52
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminophenyl)imidazol-4-yl]methyl acetate?
The IUPAC name of [3-(2-aminophenyl)imidazol-4-yl]methyl acetate (CID 141071232) is [3-(2-aminophenyl)imidazol-4-yl]methyl acetate.
What is the SMILES notation for [3-(2-aminophenyl)imidazol-4-yl]methyl acetate?
The canonical SMILES for [3-(2-aminophenyl)imidazol-4-yl]methyl acetate is CC(=O)OCc1cncn1-c1ccccc1N.
What is the InChIKey of [3-(2-aminophenyl)imidazol-4-yl]methyl acetate?
The InChIKey is PYPDNTNJFIZYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-9(16)17-7-10-6-14-8-15(10)12-5-3-2-4-11(12)13/h2-6,8H,7,13H2,1H3.
What are the key properties of [3-(2-aminophenyl)imidazol-4-yl]methyl acetate?
[3-(2-aminophenyl)imidazol-4-yl]methyl acetate has a molecular weight of 231.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminophenyl)imidazol-4-yl]methyl acetate is sourced from PubChem (CID 141071232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).