3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile

C18H19NO2 — CID 22681824

IUPAC3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile
SMILESCC(C)c1ccccc1OCCOc1cccc(C#N)c1
InChIInChI=1S/C18H19NO2/c1-14(2)17-8-3-4-9-18(17)21-11-10-20-16-7-5-6-15(12-16)13-19/h3-9,12,14H,10-11H2,1-2H3
InChIKeyAFCBQODQPCGZFU-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.14
Rot. Bonds6

About 3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile

3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile (PubChem CID 22681824) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile
PubChem CID22681824
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile
SMILESCC(C)c1ccccc1OCCOc1cccc(C#N)c1
InChIInChI=1S/C18H19NO2/c1-14(2)17-8-3-4-9-18(17)21-11-10-20-16-7-5-6-15(12-16)13-19/h3-9,12,14H,10-11H2,1-2H3
InChIKeyAFCBQODQPCGZFU-UHFFFAOYSA-N
XLogP4.14
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.14
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-(2-methylphenoxy)ethoxy]benzonitrile
CID 20987302
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-(3-methylbutoxy)ethoxy]benzonitrile
CID 43289461
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
[4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]methanamine
CID 20989440
3-[2-(2,4-difluorophenoxy)ethoxy]benzonitrile
CID 43289328
3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
CID 43289571
3-[2-(2-nitrophenoxy)ethoxy]benzonitrile
CID 51891677
1-(3-cyanophenyl)-3-[2-(2-propan-2-ylphenoxy)ethyl]urea
CID 112972330

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile?
The IUPAC name of 3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile (CID 22681824) is 3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile.
What is the SMILES notation for 3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile?
The canonical SMILES for 3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile is CC(C)c1ccccc1OCCOc1cccc(C#N)c1.
What is the InChIKey of 3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile?
The InChIKey is AFCBQODQPCGZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-14(2)17-8-3-4-9-18(17)21-11-10-20-16-7-5-6-15(12-16)13-19/h3-9,12,14H,10-11H2,1-2H3.
What are the key properties of 3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile?
3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-propan-2-ylphenoxy)ethoxy]benzonitrile is sourced from PubChem (CID 22681824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).