5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile

C15H20N2O3 — CID 106804442

IUPAC5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1ccc2c(c1)OCO2)NC
InChIInChI=1S/C15H20N2O3/c1-3-15(10-16,17-2)7-4-8-18-12-5-6-13-14(9-12)20-11-19-13/h5-6,9,17H,3-4,7-8,11H2,1-2H3
InChIKeySDSIDQUGTXJQAV-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.47
Rot. Bonds7

About 5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile

5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile (PubChem CID 106804442) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile
PubChem CID106804442
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile
SMILESCCC(C#N)(CCCOc1ccc2c(c1)OCO2)NC
InChIInChI=1S/C15H20N2O3/c1-3-15(10-16,17-2)7-4-8-18-12-5-6-13-14(9-12)20-11-19-13/h5-6,9,17H,3-4,7-8,11H2,1-2H3
InChIKeySDSIDQUGTXJQAV-UHFFFAOYSA-N
XLogP2.47
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
CID 65256760
5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 107667825
3-(1,3-benzodioxol-5-yloxy)-N-ethylpropane-1-sulfonamide
CID 16884230
5-(4-ethoxyphenoxy)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804498
5-but-3-enoxy-1,3-benzodioxole
CID 10511936
3-(1,3-benzodioxol-5-yloxy)propane-1-sulfonate
CID 20593635
3-(1,3-benzodioxol-5-yloxy)-2-methylpropanenitrile
CID 43174885
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]propan-2-amine
CID 14809521
5-(1,3-benzodioxol-5-yloxy)-N-propan-2-ylpentan-1-amine
CID 62452164
3-(1,3-benzodioxol-5-yloxy)-N-[(2S)-butan-2-yl]propane-1-sulfonamide
CID 25280640
butyl 2-(1,3-benzodioxol-5-yloxy)acetate
CID 54941607
2-[3-(1,3-benzodioxol-5-yloxy)propyl-ethylamino]ethanol
CID 60593016

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile (CID 106804442) is 5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile is CCC(C#N)(CCCOc1ccc2c(c1)OCO2)NC.
What is the InChIKey of 5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile?
The InChIKey is SDSIDQUGTXJQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-15(10-16,17-2)7-4-8-18-12-5-6-13-14(9-12)20-11-19-13/h5-6,9,17H,3-4,7-8,11H2,1-2H3.
What are the key properties of 5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile?
5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile has a molecular weight of 276.34 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yloxy)-2-ethyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 106804442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).