tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate

C14H17N3O2 — CID 68839882

IUPACtert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(-c2cccc(N)c2)c1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-8-12(16-9-17)10-5-4-6-11(15)7-10/h4-9H,15H2,1-3H3
InChIKeyHKVRJEGUXSGJAC-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.92
Rot. Bonds1

About tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate

tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate (PubChem CID 68839882) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate
PubChem CID68839882
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Nametert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cnc(-c2cccc(N)c2)c1
InChIInChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-8-12(16-9-17)10-5-4-6-11(15)7-10/h4-9H,15H2,1-3H3
InChIKeyHKVRJEGUXSGJAC-UHFFFAOYSA-N
XLogP2.92
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.92
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 tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate (CID 68839882) is tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate is CC(C)(C)OC(=O)n1cnc(-c2cccc(N)c2)c1.
What is the InChIKey of tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate?
The InChIKey is HKVRJEGUXSGJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)19-13(18)17-8-12(16-9-17)10-5-4-6-11(15)7-10/h4-9H,15H2,1-3H3.
What are the key properties of tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate?
tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-aminophenyl)imidazole-1-carboxylate is sourced from PubChem (CID 68839882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).