[2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate

C12H13N3O2 — CID 174522549

IUPAC[2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate
SMILESNc1nc[nH]c1CC(OC=O)c1ccccc1
InChIInChI=1S/C12H13N3O2/c13-12-10(14-7-15-12)6-11(17-8-16)9-4-2-1-3-5-9/h1-5,7-8,11H,6,13H2,(H,14,15)
InChIKeyPJHVJJKXNIRYAK-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.45
Rot. Bonds5

About [2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate

[2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate (PubChem CID 174522549) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is [2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate.

Molecular Properties

Compound Name[2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate
PubChem CID174522549
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name[2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate
SMILESNc1nc[nH]c1CC(OC=O)c1ccccc1
InChIInChI=1S/C12H13N3O2/c13-12-10(14-7-15-12)6-11(17-8-16)9-4-2-1-3-5-9/h1-5,7-8,11H,6,13H2,(H,14,15)
InChIKeyPJHVJJKXNIRYAK-UHFFFAOYSA-N
XLogP1.45
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate?
The IUPAC name of [2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate (CID 174522549) is [2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate.
What is the SMILES notation for [2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate?
The canonical SMILES for [2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate is Nc1nc[nH]c1CC(OC=O)c1ccccc1.
What is the InChIKey of [2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate?
The InChIKey is PJHVJJKXNIRYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c13-12-10(14-7-15-12)6-11(17-8-16)9-4-2-1-3-5-9/h1-5,7-8,11H,6,13H2,(H,14,15).
What are the key properties of [2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate?
[2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate has a molecular weight of 231.26 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-amino-1H-imidazol-5-yl)-1-phenylethyl] formate is sourced from PubChem (CID 174522549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).