5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile

C15H13N3O2 — CID 133351946

IUPAC5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile
SMILESN#Cc1ccc(NCC2COc3ccccc3O2)cn1
InChIInChI=1S/C15H13N3O2/c16-7-11-5-6-12(8-17-11)18-9-13-10-19-14-3-1-2-4-15(14)20-13/h1-6,8,13,18H,9-10H2
InChIKeyFIKXMUYUNSRLQM-UHFFFAOYSA-N
MW267.29 g/mol
LogP2.21
Rot. Bonds3

About 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile

5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile (PubChem CID 133351946) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile
PubChem CID133351946
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile
SMILESN#Cc1ccc(NCC2COc3ccccc3O2)cn1
InChIInChI=1S/C15H13N3O2/c16-7-11-5-6-12(8-17-11)18-9-13-10-19-14-3-1-2-4-15(14)20-13/h1-6,8,13,18H,9-10H2
InChIKeyFIKXMUYUNSRLQM-UHFFFAOYSA-N
XLogP2.21
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
CID 43182118
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
CID 51114213
5-[(3-hydroxycyclobutyl)methylamino]pyridine-2-carbonitrile
CID 115487752
2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-5-nitrobenzonitrile
CID 7776835
4-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-fluoropyrimidine-2,4-diamine
CID 11460065
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232521
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-pyrimidin-2-ylethane-1,2-diamine
CID 10731942
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
S-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]thiohydroxylamine
CID 89344288
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-5-propylpyrimidin-4-amine
CID 134706887

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile (CID 133351946) is 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile is N#Cc1ccc(NCC2COc3ccccc3O2)cn1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile?
The InChIKey is FIKXMUYUNSRLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-7-11-5-6-12(8-17-11)18-9-13-10-19-14-3-1-2-4-15(14)20-13/h1-6,8,13,18H,9-10H2.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile?
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 133351946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).