3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile

C14H15N3O — CID 43289188

IUPAC3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
SMILESCc1nccn1CCCOc1cccc(C#N)c1
InChIInChI=1S/C14H15N3O/c1-12-16-6-8-17(12)7-3-9-18-14-5-2-4-13(10-14)11-15/h2,4-6,8,10H,3,7,9H2,1H3
InChIKeyPMVVOVOCZSZFPJ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.53
Rot. Bonds5

About 3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile

3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile (PubChem CID 43289188) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
PubChem CID43289188
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
SMILESCc1nccn1CCCOc1cccc(C#N)c1
InChIInChI=1S/C14H15N3O/c1-12-16-6-8-17(12)7-3-9-18-14-5-2-4-13(10-14)11-15/h2,4-6,8,10H,3,7,9H2,1H3
InChIKeyPMVVOVOCZSZFPJ-UHFFFAOYSA-N
XLogP2.53
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 2935203
1-[2-[3-(3-chloroprop-1-ynyl)phenoxy]ethyl]-2-methylimidazole
CID 61493662
3-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493808
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920
3-[3-(3,5-diethylpyrazol-1-yl)propoxy]benzonitrile
CID 82696240
3-[3-(3-methyl-6-oxopyridazin-1-yl)propoxy]benzonitrile
CID 62923568
3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile
CID 63015009
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
1-[4-(3,4-dichlorophenoxy)butyl]-2-methylimidazole
CID 75396526
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453
(1S)-1-[3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanol
CID 55191298

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile (CID 43289188) is 3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile is Cc1nccn1CCCOc1cccc(C#N)c1.
What is the InChIKey of 3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile?
The InChIKey is PMVVOVOCZSZFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-12-16-6-8-17(12)7-3-9-18-14-5-2-4-13(10-14)11-15/h2,4-6,8,10H,3,7,9H2,1H3.
What are the key properties of 3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile?
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 43289188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).