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

C17H16N2O2 — CID 43182118

IUPAC4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCC2COc3ccccc3O2)cc1
InChIInChI=1S/C17H16N2O2/c18-9-13-5-7-14(8-6-13)10-19-11-15-12-20-16-3-1-2-4-17(16)21-15/h1-8,15,19H,10-12H2
InChIKeyWNFZKOCFDIMMHY-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.49
Rot. Bonds4

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

4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile (PubChem CID 43182118) 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-3-ylmethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
PubChem CID43182118
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNCC2COc3ccccc3O2)cc1
InChIInChI=1S/C17H16N2O2/c18-9-13-5-7-14(8-6-13)10-19-11-15-12-20-16-3-1-2-4-17(16)21-15/h1-8,15,19H,10-12H2
InChIKeyWNFZKOCFDIMMHY-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
4-[(2,3-dihydro-1-benzofuran-3-ylmethylamino)methyl]benzonitrile
CID 79226666
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol
CID 43182111
N-[(3,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43182098
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
N-[(3-bromo-4-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 83232405
5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-N,N-dimethylpyridin-2-amine
CID 97244063
N-[(1R)-1-[4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenyl]ethyl]methanesulfonamide;hydrochloride
CID 118417109
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
CID 1439821
N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
CID 47009023

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile?
The IUPAC name of 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile (CID 43182118) is 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile?
The canonical SMILES for 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile is N#Cc1ccc(CNCC2COc3ccccc3O2)cc1.
What is the InChIKey of 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile?
The InChIKey is WNFZKOCFDIMMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c18-9-13-5-7-14(8-6-13)10-19-11-15-12-20-16-3-1-2-4-17(16)21-15/h1-8,15,19H,10-12H2.
What are the key properties of 4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile?
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile has a molecular weight of 280.33 g/mol, XLogP of 2.49, 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-3-ylmethylamino)methyl]benzonitrile is sourced from PubChem (CID 43182118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).