tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate

C11H19N3O2 — CID 67602395

IUPACtert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate
SMILESCc1nc(C)n(C(=O)OC(C)(C)C)c1CN
InChIInChI=1S/C11H19N3O2/c1-7-9(6-12)14(8(2)13-7)10(15)16-11(3,4)5/h6,12H2,1-5H3
InChIKeyNPQSFCMHTVLHHK-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.74
Rot. Bonds1

About tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate

tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate (PubChem CID 67602395) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate
PubChem CID67602395
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nametert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate
SMILESCc1nc(C)n(C(=O)OC(C)(C)C)c1CN
InChIInChI=1S/C11H19N3O2/c1-7-9(6-12)14(8(2)13-7)10(15)16-11(3,4)5/h6,12H2,1-5H3
InChIKeyNPQSFCMHTVLHHK-UHFFFAOYSA-N
XLogP1.74
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate (CID 67602395) is tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate is Cc1nc(C)n(C(=O)OC(C)(C)C)c1CN.
What is the InChIKey of tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate?
The InChIKey is NPQSFCMHTVLHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-7-9(6-12)14(8(2)13-7)10(15)16-11(3,4)5/h6,12H2,1-5H3.
What are the key properties of tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate?
tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(aminomethyl)-2,4-dimethylimidazole-1-carboxylate is sourced from PubChem (CID 67602395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).