4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile

C15H17N3O — CID 59099632

IUPAC4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile
SMILESCc1[nH]cnc1CCCOCc1ccc(C#N)cc1
InChIInChI=1S/C15H17N3O/c1-12-15(18-11-17-12)3-2-8-19-10-14-6-4-13(9-16)5-7-14/h4-7,11H,2-3,8,10H2,1H3,(H,17,18)
InChIKeyXZKATQMADAUCBC-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.74
Rot. Bonds6

About 4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile

4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile (PubChem CID 59099632) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile
PubChem CID59099632
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile
SMILESCc1[nH]cnc1CCCOCc1ccc(C#N)cc1
InChIInChI=1S/C15H17N3O/c1-12-15(18-11-17-12)3-2-8-19-10-14-6-4-13(9-16)5-7-14/h4-7,11H,2-3,8,10H2,1H3,(H,17,18)
InChIKeyXZKATQMADAUCBC-UHFFFAOYSA-N
XLogP2.74
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.74
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-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile?
The IUPAC name of 4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile (CID 59099632) is 4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile.
What is the SMILES notation for 4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile?
The canonical SMILES for 4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile is Cc1[nH]cnc1CCCOCc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile?
The InChIKey is XZKATQMADAUCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-12-15(18-11-17-12)3-2-8-19-10-14-6-4-13(9-16)5-7-14/h4-7,11H,2-3,8,10H2,1H3,(H,17,18).
What are the key properties of 4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile?
4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methyl-1H-imidazol-4-yl)propoxymethyl]benzonitrile is sourced from PubChem (CID 59099632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).