3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile

C15H21NO3 — CID 103488216

IUPAC3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile
SMILESCCOCC(C)OCCCOc1cccc(C#N)c1
InChIInChI=1S/C15H21NO3/c1-3-17-12-13(2)18-8-5-9-19-15-7-4-6-14(10-15)11-16/h4,6-7,10,13H,3,5,8-9,12H2,1-2H3
InChIKeyXWVVSNBBDRYSEI-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.77
Rot. Bonds9

About 3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile

3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile (PubChem CID 103488216) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile
PubChem CID103488216
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile
SMILESCCOCC(C)OCCCOc1cccc(C#N)c1
InChIInChI=1S/C15H21NO3/c1-3-17-12-13(2)18-8-5-9-19-15-7-4-6-14(10-15)11-16/h4,6-7,10,13H,3,5,8-9,12H2,1-2H3
InChIKeyXWVVSNBBDRYSEI-UHFFFAOYSA-N
XLogP2.77
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.77
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

[3-[3-(1-ethoxypropan-2-yloxy)propoxy]phenyl]methanamine
CID 103487057
3-[2-(4-methylpentan-2-yloxy)ethoxy]benzonitrile
CID 43289571
3-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289724
3-[2-(3-methylbutoxy)ethoxy]benzonitrile
CID 43289461
3-[2-(1-ethoxypropan-2-yloxy)ethoxy]benzenecarbothioamide
CID 103488355
3-(2-hydroxypropoxy)benzonitrile
CID 54593211
3-(3-ethylsulfonylpropoxy)benzonitrile
CID 64691604
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-[2-[ethyl(1-methoxypropan-2-yl)amino]ethoxy]benzonitrile
CID 54949431
3-(3-ethoxyphenoxy)benzonitrile
CID 66843791
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile?
The IUPAC name of 3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile (CID 103488216) is 3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile is CCOCC(C)OCCCOc1cccc(C#N)c1.
What is the InChIKey of 3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile?
The InChIKey is XWVVSNBBDRYSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-17-12-13(2)18-8-5-9-19-15-7-4-6-14(10-15)11-16/h4,6-7,10,13H,3,5,8-9,12H2,1-2H3.
What are the key properties of 3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile?
3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile has a molecular weight of 263.34 g/mol, XLogP of 2.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethoxypropan-2-yloxy)propoxy]benzonitrile is sourced from PubChem (CID 103488216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).