2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile

C13H16N2O2 — CID 82128876

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile
SMILESCC(C)C(C#N)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N2O2/c1-9(2)11(8-14)15-10-3-4-12-13(7-10)17-6-5-16-12/h3-4,7,9,11,15H,5-6H2,1-2H3
InChIKeyGDHXPOPIRXRGQF-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.42
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile

2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile (PubChem CID 82128876) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile
PubChem CID82128876
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile
SMILESCC(C)C(C#N)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C13H16N2O2/c1-9(2)11(8-14)15-10-3-4-12-13(7-10)17-6-5-16-12/h3-4,7,9,11,15H,5-6H2,1-2H3
InChIKeyGDHXPOPIRXRGQF-UHFFFAOYSA-N
XLogP2.42
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-3-methylbutanenitrile
CID 82127332
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile
CID 43245373
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
N-(1-cyclopropylpropan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115903256
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propylpropanamide
CID 43086701
N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193618
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 7830463
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
CID 115137266
N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107906314

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile (CID 82128876) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile is CC(C)C(C#N)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile?
The InChIKey is GDHXPOPIRXRGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(2)11(8-14)15-10-3-4-12-13(7-10)17-6-5-16-12/h3-4,7,9,11,15H,5-6H2,1-2H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile?
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile has a molecular weight of 232.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbutanenitrile is sourced from PubChem (CID 82128876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).