2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile

C16H22N2O2 — CID 84751891

IUPAC2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile
SMILESCCN(CC)C(C)(C#N)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H22N2O2/c1-4-18(5-2)16(3,12-17)11-13-6-7-14-15(10-13)20-9-8-19-14/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyUYFASQCGKFQGDH-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.62
Rot. Bonds5

About 2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile

2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile (PubChem CID 84751891) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile
PubChem CID84751891
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile
SMILESCCN(CC)C(C)(C#N)Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H22N2O2/c1-4-18(5-2)16(3,12-17)11-13-6-7-14-15(10-13)20-9-8-19-14/h6-7,10H,4-5,8-9,11H2,1-3H3
InChIKeyUYFASQCGKFQGDH-UHFFFAOYSA-N
XLogP2.62
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-ethylbutanenitrile
CID 82111101
3-(1,3-benzodioxol-5-yl)-2,2-difluoropropanenitrile
CID 141416799
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl(methyl)amino]-2-methylpropanenitrile
CID 115129413
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
3-(1,3-benzodioxol-5-yl)-2-cyano-2-methylpropanamide
CID 135070357
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-3-methylbutanoic acid
CID 82481446
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)thiohydroxylamine
CID 163890520
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,2-dimethylpropanoic acid
CID 82297406
3-(3,4-dichlorophenyl)-2-(dimethylamino)-2-methylpropanenitrile
CID 84751936
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpropan-1-amine
CID 143221337
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile
CID 115253758

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile (CID 84751891) is 2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile is CCN(CC)C(C)(C#N)Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile?
The InChIKey is UYFASQCGKFQGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-4-18(5-2)16(3,12-17)11-13-6-7-14-15(10-13)20-9-8-19-14/h6-7,10H,4-5,8-9,11H2,1-3H3.
What are the key properties of 2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile?
2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile has a molecular weight of 274.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropanenitrile is sourced from PubChem (CID 84751891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).