2-[2-(4-methylpentoxy)ethoxy]benzonitrile

C15H21NO2 — CID 43289722

IUPAC2-[2-(4-methylpentoxy)ethoxy]benzonitrile
SMILESCC(C)CCCOCCOc1ccccc1C#N
InChIInChI=1S/C15H21NO2/c1-13(2)6-5-9-17-10-11-18-15-8-4-3-7-14(15)12-16/h3-4,7-8,13H,5-6,9-11H2,1-2H3
InChIKeyOXMMQEAWZZAHFW-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.39
Rot. Bonds8

About 2-[2-(4-methylpentoxy)ethoxy]benzonitrile

2-[2-(4-methylpentoxy)ethoxy]benzonitrile (PubChem CID 43289722) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[2-(4-methylpentoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-[2-(4-methylpentoxy)ethoxy]benzonitrile
PubChem CID43289722
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[2-(4-methylpentoxy)ethoxy]benzonitrile
SMILESCC(C)CCCOCCOc1ccccc1C#N
InChIInChI=1S/C15H21NO2/c1-13(2)6-5-9-17-10-11-18-15-8-4-3-7-14(15)12-16/h3-4,7-8,13H,5-6,9-11H2,1-2H3
InChIKeyOXMMQEAWZZAHFW-UHFFFAOYSA-N
XLogP3.39
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-(4-methylpentoxy)ethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-[2-(2-methylpentoxy)ethoxy]benzonitrile
CID 103283780
2-(3-chloropropoxy)benzonitrile
CID 14407183
2-[2-[methyl(2-methylpropyl)amino]ethoxy]benzonitrile
CID 43289050
2-[2-(2-methoxyphenoxy)ethoxy]benzonitrile
CID 20987769
2-(5-chloropentoxy)benzonitrile
CID 43348424
3-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289724
2-(3-prop-2-ynoxypropoxy)benzonitrile
CID 43289788
2-[3-(1-phenylethoxy)propoxy]benzonitrile
CID 43289518
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394111
2-[2-[2-(4-methylpiperazine-1,4-diium-1-yl)ethoxy]ethoxy]benzonitrile
CID 7380430
2-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685251

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpentoxy)ethoxy]benzonitrile?
The IUPAC name of 2-[2-(4-methylpentoxy)ethoxy]benzonitrile (CID 43289722) is 2-[2-(4-methylpentoxy)ethoxy]benzonitrile.
What is the SMILES notation for 2-[2-(4-methylpentoxy)ethoxy]benzonitrile?
The canonical SMILES for 2-[2-(4-methylpentoxy)ethoxy]benzonitrile is CC(C)CCCOCCOc1ccccc1C#N.
What is the InChIKey of 2-[2-(4-methylpentoxy)ethoxy]benzonitrile?
The InChIKey is OXMMQEAWZZAHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-13(2)6-5-9-17-10-11-18-15-8-4-3-7-14(15)12-16/h3-4,7-8,13H,5-6,9-11H2,1-2H3.
What are the key properties of 2-[2-(4-methylpentoxy)ethoxy]benzonitrile?
2-[2-(4-methylpentoxy)ethoxy]benzonitrile has a molecular weight of 247.34 g/mol, XLogP of 3.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpentoxy)ethoxy]benzonitrile is sourced from PubChem (CID 43289722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).