2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile

C14H15N3O — CID 10514259

IUPAC2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H15N3O/c15-8-7-12-3-5-14(6-4-12)18-9-1-2-13-10-16-11-17-13/h3-6,10-11H,1-2,7,9H2,(H,16,17)
InChIKeyKYIKZKNHZQMKQJ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.49
Rot. Bonds6

About 2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile

2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile (PubChem CID 10514259) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile
PubChem CID10514259
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile
SMILESN#CCc1ccc(OCCCc2cnc[nH]2)cc1
InChIInChI=1S/C14H15N3O/c15-8-7-12-3-5-14(6-4-12)18-9-1-2-13-10-16-11-17-13/h3-6,10-11H,1-2,7,9H2,(H,16,17)
InChIKeyKYIKZKNHZQMKQJ-UHFFFAOYSA-N
XLogP2.49
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.49
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 2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile?
The IUPAC name of 2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile (CID 10514259) is 2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile is N#CCc1ccc(OCCCc2cnc[nH]2)cc1.
What is the InChIKey of 2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile?
The InChIKey is KYIKZKNHZQMKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c15-8-7-12-3-5-14(6-4-12)18-9-1-2-13-10-16-11-17-13/h3-6,10-11H,1-2,7,9H2,(H,16,17).
What are the key properties of 2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile?
2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]acetonitrile is sourced from PubChem (CID 10514259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).