3-(1-benzylimidazol-2-yl)propanal

C13H14N2O — CID 18349572

IUPAC3-(1-benzylimidazol-2-yl)propanal
SMILESO=CCCc1nccn1Cc1ccccc1
InChIInChI=1S/C13H14N2O/c16-10-4-7-13-14-8-9-15(13)11-12-5-2-1-3-6-12/h1-3,5-6,8-10H,4,7,11H2
InChIKeyLGBCNPXXLKJSSA-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.06
Rot. Bonds5

About 3-(1-benzylimidazol-2-yl)propanal

3-(1-benzylimidazol-2-yl)propanal (PubChem CID 18349572) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-(1-benzylimidazol-2-yl)propanal.

Molecular Properties

Compound Name3-(1-benzylimidazol-2-yl)propanal
PubChem CID18349572
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3-(1-benzylimidazol-2-yl)propanal
SMILESO=CCCc1nccn1Cc1ccccc1
InChIInChI=1S/C13H14N2O/c16-10-4-7-13-14-8-9-15(13)11-12-5-2-1-3-6-12/h1-3,5-6,8-10H,4,7,11H2
InChIKeyLGBCNPXXLKJSSA-UHFFFAOYSA-N
XLogP2.06
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylimidazol-2-yl)propanal?
The IUPAC name of 3-(1-benzylimidazol-2-yl)propanal (CID 18349572) is 3-(1-benzylimidazol-2-yl)propanal.
What is the SMILES notation for 3-(1-benzylimidazol-2-yl)propanal?
The canonical SMILES for 3-(1-benzylimidazol-2-yl)propanal is O=CCCc1nccn1Cc1ccccc1.
What is the InChIKey of 3-(1-benzylimidazol-2-yl)propanal?
The InChIKey is LGBCNPXXLKJSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c16-10-4-7-13-14-8-9-15(13)11-12-5-2-1-3-6-12/h1-3,5-6,8-10H,4,7,11H2.
What are the key properties of 3-(1-benzylimidazol-2-yl)propanal?
3-(1-benzylimidazol-2-yl)propanal has a molecular weight of 214.27 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylimidazol-2-yl)propanal is sourced from PubChem (CID 18349572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).