tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate

C11H19N3O2 — CID 57288017

IUPACtert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccnc1CCCN
InChIInChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-8-7-13-9(14)5-4-6-12/h7-8H,4-6,12H2,1-3H3
InChIKeyXGRUABSNVHSDOC-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.56
Rot. Bonds3

About tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate

tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate (PubChem CID 57288017) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate
PubChem CID57288017
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Nametert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ccnc1CCCN
InChIInChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-8-7-13-9(14)5-4-6-12/h7-8H,4-6,12H2,1-3H3
InChIKeyXGRUABSNVHSDOC-UHFFFAOYSA-N
XLogP1.56
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate (CID 57288017) is tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate is CC(C)(C)OC(=O)n1ccnc1CCCN.
What is the InChIKey of tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate?
The InChIKey is XGRUABSNVHSDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-11(2,3)16-10(15)14-8-7-13-9(14)5-4-6-12/h7-8H,4-6,12H2,1-3H3.
What are the key properties of tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate?
tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate has a molecular weight of 225.29 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-aminopropyl)imidazole-1-carboxylate is sourced from PubChem (CID 57288017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).