5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole

C12H22N2O — CID 10130526

IUPAC5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole
SMILESCC(C)(C)CCOCCCc1cnc[nH]1
InChIInChI=1S/C12H22N2O/c1-12(2,3)6-8-15-7-4-5-11-9-13-10-14-11/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyXKVNWOVCWRDXSL-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.80
Rot. Bonds6

About 5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole

5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole (PubChem CID 10130526) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole.

Molecular Properties

Compound Name5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole
PubChem CID10130526
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole
SMILESCC(C)(C)CCOCCCc1cnc[nH]1
InChIInChI=1S/C12H22N2O/c1-12(2,3)6-8-15-7-4-5-11-9-13-10-14-11/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyXKVNWOVCWRDXSL-UHFFFAOYSA-N
XLogP2.80
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole?
The IUPAC name of 5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole (CID 10130526) is 5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole.
What is the SMILES notation for 5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole?
The canonical SMILES for 5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole is CC(C)(C)CCOCCCc1cnc[nH]1.
What is the InChIKey of 5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole?
The InChIKey is XKVNWOVCWRDXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-12(2,3)6-8-15-7-4-5-11-9-13-10-14-11/h9-10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole?
5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole has a molecular weight of 210.32 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,3-dimethylbutoxy)propyl]-1H-imidazole is sourced from PubChem (CID 10130526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).