1-tert-butyl-4,5-dihydroimidazole

C7H14N2 — CID 54481230

IUPAC1-tert-butyl-4,5-dihydroimidazole
SMILESCC(C)(C)N1C=NCC1
InChIInChI=1S/C7H14N2/c1-7(2,3)9-5-4-8-6-9/h6H,4-5H2,1-3H3
InChIKeyXPCRYRJKXVMDNP-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.13
Rot. Bonds

About 1-tert-butyl-4,5-dihydroimidazole

1-tert-butyl-4,5-dihydroimidazole (PubChem CID 54481230) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 1-tert-butyl-4,5-dihydroimidazole.

Molecular Properties

Compound Name1-tert-butyl-4,5-dihydroimidazole
PubChem CID54481230
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name1-tert-butyl-4,5-dihydroimidazole
SMILESCC(C)(C)N1C=NCC1
InChIInChI=1S/C7H14N2/c1-7(2,3)9-5-4-8-6-9/h6H,4-5H2,1-3H3
InChIKeyXPCRYRJKXVMDNP-UHFFFAOYSA-N
XLogP1.13
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4,5-dihydroimidazole?
The IUPAC name of 1-tert-butyl-4,5-dihydroimidazole (CID 54481230) is 1-tert-butyl-4,5-dihydroimidazole.
What is the SMILES notation for 1-tert-butyl-4,5-dihydroimidazole?
The canonical SMILES for 1-tert-butyl-4,5-dihydroimidazole is CC(C)(C)N1C=NCC1.
What is the InChIKey of 1-tert-butyl-4,5-dihydroimidazole?
The InChIKey is XPCRYRJKXVMDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-7(2,3)9-5-4-8-6-9/h6H,4-5H2,1-3H3.
What are the key properties of 1-tert-butyl-4,5-dihydroimidazole?
1-tert-butyl-4,5-dihydroimidazole has a molecular weight of 126.20 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4,5-dihydroimidazole is sourced from PubChem (CID 54481230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).