4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile

C17H16N2O2 — CID 28643577

IUPAC4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H16N2O2/c18-10-13-1-3-14(4-2-13)11-19-12-15-5-6-16-17(9-15)21-8-7-20-16/h1-6,9,19H,7-8,11-12H2
InChIKeyJSWMGCNJDKUUKN-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.62
Rot. Bonds4

About 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile

4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile (PubChem CID 28643577) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
PubChem CID28643577
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C17H16N2O2/c18-10-13-1-3-14(4-2-13)11-19-12-15-5-6-16-17(9-15)21-8-7-20-16/h1-6,9,19H,7-8,11-12H2
InChIKeyJSWMGCNJDKUUKN-UHFFFAOYSA-N
XLogP2.62
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile
CID 119110773
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]benzonitrile
CID 43824545
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile
CID 102664489
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480280
2-(4-cyanophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)acetamide
CID 26678170
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-naphthalen-2-ylmethanamine
CID 134033259
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]butanenitrile
CID 115253758

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile (CID 28643577) is 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile is N#Cc1ccc(CNCc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile?
The InChIKey is JSWMGCNJDKUUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-10-13-1-3-14(4-2-13)11-19-12-15-5-6-16-17(9-15)21-8-7-20-16/h1-6,9,19H,7-8,11-12H2.
What are the key properties of 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile?
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 28643577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).