tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate

C14H18N4O2 — CID 10588382

IUPACtert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N)c(-n2ccnc2N)c1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)20-12(19)9-4-5-10(15)11(8-9)18-7-6-17-13(18)16/h4-8H,15H2,1-3H3,(H2,16,17)
InChIKeySOLYZIGSYAYYQO-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.99
Rot. Bonds2

About tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate

tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate (PubChem CID 10588382) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate
PubChem CID10588382
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Nametert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate
SMILESCC(C)(C)OC(=O)c1ccc(N)c(-n2ccnc2N)c1
InChIInChI=1S/C14H18N4O2/c1-14(2,3)20-12(19)9-4-5-10(15)11(8-9)18-7-6-17-13(18)16/h4-8H,15H2,1-3H3,(H2,16,17)
InChIKeySOLYZIGSYAYYQO-UHFFFAOYSA-N
XLogP1.99
TPSA96.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-amino-3-(2-aminoimidazol-1-yl)benzoate?
The IUPAC name of tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate (CID 10588382) is tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate.
What is the SMILES notation for tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate?
The canonical SMILES for tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate is CC(C)(C)OC(=O)c1ccc(N)c(-n2ccnc2N)c1.
What is the InChIKey of tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate?
The InChIKey is SOLYZIGSYAYYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-14(2,3)20-12(19)9-4-5-10(15)11(8-9)18-7-6-17-13(18)16/h4-8H,15H2,1-3H3,(H2,16,17).
What are the key properties of tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate?
tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate has a molecular weight of 274.32 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-(2-aminoimidazol-1-yl)benzoate is sourced from PubChem (CID 10588382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).