ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate

C14H17N3O2 — CID 171801216

IUPACethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ccc(N)cc1)n1ccnc1C
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)13(17-9-8-16-10(17)2)11-4-6-12(15)7-5-11/h4-9,13H,3,15H2,1-2H3
InChIKeyZJKZPYIMVWRALU-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.93
Rot. Bonds4

About ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate

ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate (PubChem CID 171801216) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate
PubChem CID171801216
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nameethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate
SMILESCCOC(=O)C(c1ccc(N)cc1)n1ccnc1C
InChIInChI=1S/C14H17N3O2/c1-3-19-14(18)13(17-9-8-16-10(17)2)11-4-6-12(15)7-5-11/h4-9,13H,3,15H2,1-2H3
InChIKeyZJKZPYIMVWRALU-UHFFFAOYSA-N
XLogP1.93
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.93
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 ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate?
The IUPAC name of ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate (CID 171801216) is ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate is CCOC(=O)C(c1ccc(N)cc1)n1ccnc1C.
What is the InChIKey of ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate?
The InChIKey is ZJKZPYIMVWRALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-19-14(18)13(17-9-8-16-10(17)2)11-4-6-12(15)7-5-11/h4-9,13H,3,15H2,1-2H3.
What are the key properties of ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate?
ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate has a molecular weight of 259.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-aminophenyl)-2-(2-methylimidazol-1-yl)acetate is sourced from PubChem (CID 171801216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).