4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile

C15H20N2O3 — CID 62542221

IUPAC4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile
SMILESCOCCNC(C)(C#N)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O3/c1-15(10-16,17-7-8-18-2)6-5-12-3-4-13-14(9-12)20-11-19-13/h3-4,9,17H,5-8,11H2,1-2H3
InChIKeyXNCOCHWZCAVSBL-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.87
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile

4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile (PubChem CID 62542221) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile
PubChem CID62542221
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile
SMILESCOCCNC(C)(C#N)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H20N2O3/c1-15(10-16,17-7-8-18-2)6-5-12-3-4-13-14(9-12)20-11-19-13/h3-4,9,17H,5-8,11H2,1-2H3
InChIKeyXNCOCHWZCAVSBL-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 43329607
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate
CID 60786356
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
CID 62066747
4-(1,3-benzodioxol-5-yl)-2-N-but-3-ynyl-2-methylbutane-1,2-diamine
CID 116641320
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935
2-(1,3-benzodioxol-5-yl)-N-(methoxymethyl)-N-methylethanamine
CID 115258994
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine
CID 111380934
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)pentan-1-amine
CID 65300712
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111380933

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile (CID 62542221) is 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile is COCCNC(C)(C#N)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile?
The InChIKey is XNCOCHWZCAVSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-15(10-16,17-7-8-18-2)6-5-12-3-4-13-14(9-12)20-11-19-13/h3-4,9,17H,5-8,11H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile?
4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile has a molecular weight of 276.34 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-2-methylbutanenitrile is sourced from PubChem (CID 62542221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).