2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile

C17H16N2O2 — CID 82020032

IUPAC2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
SMILESN#CC(NCCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O2/c18-11-15(19-9-8-13-4-2-1-3-5-13)14-6-7-16-17(10-14)21-12-20-16/h1-7,10,15,19H,8-9,12H2
InChIKeyFDOOKJBEKYVIBV-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.81
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile

2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile (PubChem CID 82020032) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
PubChem CID82020032
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile
SMILESN#CC(NCCc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16N2O2/c18-11-15(19-9-8-13-4-2-1-3-5-13)14-6-7-16-17(10-14)21-12-20-16/h1-7,10,15,19H,8-9,12H2
InChIKeyFDOOKJBEKYVIBV-UHFFFAOYSA-N
XLogP2.81
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetonitrile
CID 55104852
2-(1,3-benzodioxol-5-yl)-2-(pentylamino)acetonitrile
CID 112500802
(2S)-2-(benzhydrylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 101483032
N-[2-[[1,3-benzodioxol-5-yl(cyano)methyl]amino]ethyl]acetamide
CID 84816861
2-(2-azidoethylamino)-2-(1,3-benzodioxol-5-yl)acetonitrile
CID 66188791
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
2-(1,3-benzodioxol-5-yl)-2-[benzyl(ethyl)amino]acetonitrile
CID 82027149
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
(2S)-2-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)acetonitrile
CID 28700976
(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropanenitrile
CID 940181
2-(1,3-benzodioxol-5-yl)-2-(cyclopentylamino)acetonitrile
CID 62670734
1-(1,3-benzodioxol-5-yl)-N-(2-pyridin-3-ylethyl)ethanamine
CID 60896071

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile (CID 82020032) is 2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile is N#CC(NCCc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile?
The InChIKey is FDOOKJBEKYVIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-11-15(19-9-8-13-4-2-1-3-5-13)14-6-7-16-17(10-14)21-12-20-16/h1-7,10,15,19H,8-9,12H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile?
2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-2-(2-phenylethylamino)acetonitrile is sourced from PubChem (CID 82020032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).