2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile

C13H17N3O2 — CID 55104852

IUPAC2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
SMILESCN(C)CCNC(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17N3O2/c1-16(2)6-5-15-11(8-14)10-3-4-12-13(7-10)18-9-17-12/h3-4,7,11,15H,5-6,9H2,1-2H3
InChIKeyWXSKAQDACABPSN-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.13
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile

2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile (PubChem CID 55104852) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
PubChem CID55104852
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
SMILESCN(C)CCNC(C#N)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17N3O2/c1-16(2)6-5-15-11(8-14)10-3-4-12-13(7-10)18-9-17-12/h3-4,7,11,15H,5-6,9H2,1-2H3
InChIKeyWXSKAQDACABPSN-UHFFFAOYSA-N
XLogP1.13
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
CID 112500802
N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
CID 84816861
2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
CID 82020032
2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 66188791
2-(4-bromo-3-fluorophenyl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 81437582
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
CID 28700976
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 61004926
(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 101483032
N-[1,3-benzodioxol-5-yl(cyano)methyl]-3-methylbutanamide
CID 82121405
2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)acetonitrile
CID 62670734
2-(1,3-benzodioxol-5-yl)-2-(cycloheptylamino)acetonitrile
CID 62670899

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile (CID 55104852) is 2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile is CN(C)CCNC(C#N)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile?
The InChIKey is WXSKAQDACABPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-16(2)6-5-15-11(8-14)10-3-4-12-13(7-10)18-9-17-12/h3-4,7,11,15H,5-6,9H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile?
2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile has a molecular weight of 247.30 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile is sourced from PubChem (CID 55104852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).