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

C17H16N2O2 — CID 43178626

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccccc1C#N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N2O2/c1-12(19-15-5-3-2-4-14(15)11-18)13-6-7-16-17(10-13)21-9-8-20-16/h2-7,10,12,19H,8-9H2,1H3
InChIKeyZMVJPLUCPWAJKQ-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.50
Rot. Bonds3

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

2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile (PubChem CID 43178626) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile
PubChem CID43178626
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccccc1C#N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H16N2O2/c1-12(19-15-5-3-2-4-14(15)11-18)13-6-7-16-17(10-13)21-9-8-20-16/h2-7,10,12,19H,8-9H2,1H3
InChIKeyZMVJPLUCPWAJKQ-UHFFFAOYSA-N
XLogP3.50
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)ethylamino]-4-bromobenzonitrile
CID 107797709
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43683480
5-bromo-2-[1-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]benzonitrile
CID 82693170
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile
CID 60605223
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-ethoxyaniline
CID 112815839
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,6-difluoroaniline
CID 43123968
5-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline
CID 43729592
4-cyano-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 51177603
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,4-dimethylaniline
CID 43824171
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2,3-dichloroaniline
CID 43106297
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrol-1-amine
CID 79089648

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile (CID 43178626) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile is CC(Nc1ccccc1C#N)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile?
The InChIKey is ZMVJPLUCPWAJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-12(19-15-5-3-2-4-14(15)11-18)13-6-7-16-17(10-13)21-9-8-20-16/h2-7,10,12,19H,8-9H2,1H3.
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile is sourced from PubChem (CID 43178626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).