3-[2-(4-methylpentoxy)ethoxy]benzonitrile

C15H21NO2 — CID 43289724

IUPAC3-[2-(4-methylpentoxy)ethoxy]benzonitrile
SMILESCC(C)CCCOCCOc1cccc(C#N)c1
InChIInChI=1S/C15H21NO2/c1-13(2)5-4-8-17-9-10-18-15-7-3-6-14(11-15)12-16/h3,6-7,11,13H,4-5,8-10H2,1-2H3
InChIKeyNYNNSZFORSDGNO-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.39
Rot. Bonds8

About 3-[2-(4-methylpentoxy)ethoxy]benzonitrile

3-[2-(4-methylpentoxy)ethoxy]benzonitrile (PubChem CID 43289724) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[2-(4-methylpentoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-methylpentoxy)ethoxy]benzonitrile
PubChem CID43289724
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[2-(4-methylpentoxy)ethoxy]benzonitrile
SMILESCC(C)CCCOCCOc1cccc(C#N)c1
InChIInChI=1S/C15H21NO2/c1-13(2)5-4-8-17-9-10-18-15-7-3-6-14(11-15)12-16/h3,6-7,11,13H,4-5,8-10H2,1-2H3
InChIKeyNYNNSZFORSDGNO-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'}

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Related Compounds

3-[2-(3-methylbutoxy)ethoxy]benzonitrile
CID 43289461
3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
CID 43289571
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-(2-but-3-enoxyethoxy)benzonitrile
CID 43289826
3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile
CID 66139224
1-(4-chlorobut-1-ynyl)-3-[2-(3-methylbutoxy)ethoxy]benzene
CID 61484352
3-[3-(4-methylpentoxy)propoxy]aniline
CID 43366169
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-[2-(cyclohexylmethoxy)ethoxy]benzonitrile
CID 62381700
3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22681824
3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile
CID 103488216

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpentoxy)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(4-methylpentoxy)ethoxy]benzonitrile (CID 43289724) is 3-[2-(4-methylpentoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(4-methylpentoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(4-methylpentoxy)ethoxy]benzonitrile is CC(C)CCCOCCOc1cccc(C#N)c1.
What is the InChIKey of 3-[2-(4-methylpentoxy)ethoxy]benzonitrile?
The InChIKey is NYNNSZFORSDGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-13(2)5-4-8-17-9-10-18-15-7-3-6-14(11-15)12-16/h3,6-7,11,13H,4-5,8-10H2,1-2H3.
What are the key properties of 3-[2-(4-methylpentoxy)ethoxy]benzonitrile?
3-[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 3-[2-(4-methylpentoxy)ethoxy]benzonitrile is sourced from PubChem (CID 43289724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).