[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate

C12H13N3O2 — CID 174760751

IUPAC[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate
SMILESCC(=O)Oc1cnc(Cc2ccc(N)cc2)[nH]1
InChIInChI=1S/C12H13N3O2/c1-8(16)17-12-7-14-11(15-12)6-9-2-4-10(13)5-3-9/h2-5,7H,6,13H2,1H3,(H,14,15)
InChIKeyNEZRJJOFMZWBHG-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.51
Rot. Bonds3

About [2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate

[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate (PubChem CID 174760751) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is [2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate.

Molecular Properties

Compound Name[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate
PubChem CID174760751
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate
SMILESCC(=O)Oc1cnc(Cc2ccc(N)cc2)[nH]1
InChIInChI=1S/C12H13N3O2/c1-8(16)17-12-7-14-11(15-12)6-9-2-4-10(13)5-3-9/h2-5,7H,6,13H2,1H3,(H,14,15)
InChIKeyNEZRJJOFMZWBHG-UHFFFAOYSA-N
XLogP1.51
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate?
The IUPAC name of [2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate (CID 174760751) is [2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate.
What is the SMILES notation for [2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate?
The canonical SMILES for [2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate is CC(=O)Oc1cnc(Cc2ccc(N)cc2)[nH]1.
What is the InChIKey of [2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate?
The InChIKey is NEZRJJOFMZWBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-8(16)17-12-7-14-11(15-12)6-9-2-4-10(13)5-3-9/h2-5,7H,6,13H2,1H3,(H,14,15).
What are the key properties of [2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate?
[2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate has a molecular weight of 231.25 g/mol, XLogP of 1.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-aminophenyl)methyl]-1H-imidazol-5-yl] acetate is sourced from PubChem (CID 174760751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).