3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile

C15H20N2O2 — CID 43368462

IUPAC3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile
SMILESCCC(CC#N)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H20N2O2/c1-2-13(5-7-16)17-8-6-12-3-4-14-15(11-12)19-10-9-18-14/h3-4,11,13,17H,2,5-6,8-10H2,1H3
InChIKeyLKBSGMSYNKMADF-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.28
Rot. Bonds6

About 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile

3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile (PubChem CID 43368462) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile.

Molecular Properties

Compound Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile
PubChem CID43368462
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile
SMILESCCC(CC#N)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C15H20N2O2/c1-2-13(5-7-16)17-8-6-12-3-4-14-15(11-12)19-10-9-18-14/h3-4,11,13,17H,2,5-6,8-10H2,1H3
InChIKeyLKBSGMSYNKMADF-UHFFFAOYSA-N
XLogP2.28
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methoxybutan-2-amine
CID 115706288
N-(1-cyanobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 62645831
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(furan-2-yl)propan-1-amine
CID 62633572
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)hexan-3-amine
CID 62117418
1-cyano-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]formamide
CID 115172455
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-methylphenyl)ethanamine
CID 43824553
2-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906635
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
3-(1,3-benzodioxol-5-ylmethylamino)butanenitrile
CID 62906978
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43093927

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile?
The IUPAC name of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile (CID 43368462) is 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile.
What is the SMILES notation for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile?
The canonical SMILES for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile is CCC(CC#N)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile?
The InChIKey is LKBSGMSYNKMADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-2-13(5-7-16)17-8-6-12-3-4-14-15(11-12)19-10-9-18-14/h3-4,11,13,17H,2,5-6,8-10H2,1H3.
What are the key properties of 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile?
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile has a molecular weight of 260.34 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pentanenitrile is sourced from PubChem (CID 43368462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).