3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal

C13H16N2O — CID 117308217

IUPAC3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal
SMILESCN1CCN=C1c1ccccc1CCC=O
InChIInChI=1S/C13H16N2O/c1-15-9-8-14-13(15)12-7-3-2-5-11(12)6-4-10-16/h2-3,5,7,10H,4,6,8-9H2,1H3
InChIKeyDWBSRVUZRLXTNS-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.51
Rot. Bonds4

About 3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal

3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal (PubChem CID 117308217) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal.

Molecular Properties

Compound Name3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal
PubChem CID117308217
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal
SMILESCN1CCN=C1c1ccccc1CCC=O
InChIInChI=1S/C13H16N2O/c1-15-9-8-14-13(15)12-7-3-2-5-11(12)6-4-10-16/h2-3,5,7,10H,4,6,8-9H2,1H3
InChIKeyDWBSRVUZRLXTNS-UHFFFAOYSA-N
XLogP1.51
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.51
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-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal?
The IUPAC name of 3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal (CID 117308217) is 3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal.
What is the SMILES notation for 3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal?
The canonical SMILES for 3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal is CN1CCN=C1c1ccccc1CCC=O.
What is the InChIKey of 3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal?
The InChIKey is DWBSRVUZRLXTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-15-9-8-14-13(15)12-7-3-2-5-11(12)6-4-10-16/h2-3,5,7,10H,4,6,8-9H2,1H3.
What are the key properties of 3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal?
3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal has a molecular weight of 216.28 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-methyl-4,5-dihydroimidazol-2-yl)phenyl]propanal is sourced from PubChem (CID 117308217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).