4-imidazol-1-ylbutan-1-ol

C7H12N2O — CID 12803319

IUPAC4-imidazol-1-ylbutan-1-ol
SMILESOCCCCn1ccnc1
InChIInChI=1S/C7H12N2O/c10-6-2-1-4-9-5-3-8-7-9/h3,5,7,10H,1-2,4,6H2
InChIKeyOWINPXLCNDSIRM-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.66
Rot. Bonds4

About 4-imidazol-1-ylbutan-1-ol

4-imidazol-1-ylbutan-1-ol (PubChem CID 12803319) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 4-imidazol-1-ylbutan-1-ol.

Molecular Properties

Compound Name4-imidazol-1-ylbutan-1-ol
PubChem CID12803319
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name4-imidazol-1-ylbutan-1-ol
SMILESOCCCCn1ccnc1
InChIInChI=1S/C7H12N2O/c10-6-2-1-4-9-5-3-8-7-9/h3,5,7,10H,1-2,4,6H2
InChIKeyOWINPXLCNDSIRM-UHFFFAOYSA-N
XLogP0.66
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-imidazol-1-ylbutan-1-ol?
The IUPAC name of 4-imidazol-1-ylbutan-1-ol (CID 12803319) is 4-imidazol-1-ylbutan-1-ol.
What is the SMILES notation for 4-imidazol-1-ylbutan-1-ol?
The canonical SMILES for 4-imidazol-1-ylbutan-1-ol is OCCCCn1ccnc1.
What is the InChIKey of 4-imidazol-1-ylbutan-1-ol?
The InChIKey is OWINPXLCNDSIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c10-6-2-1-4-9-5-3-8-7-9/h3,5,7,10H,1-2,4,6H2.
What are the key properties of 4-imidazol-1-ylbutan-1-ol?
4-imidazol-1-ylbutan-1-ol has a molecular weight of 140.19 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-ylbutan-1-ol is sourced from PubChem (CID 12803319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).