2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile

C18H19N3O2 — CID 60605223

IUPAC2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile
SMILESCC(C)C(Nc1ncccc1C#N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19N3O2/c1-12(2)17(21-18-14(11-19)4-3-7-20-18)13-5-6-15-16(10-13)23-9-8-22-15/h3-7,10,12,17H,8-9H2,1-2H3,(H,20,21)
InChIKeySKJVNFIOSPYWBL-UHFFFAOYSA-N
MW309.37 g/mol
LogP3.53
Rot. Bonds4

About 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile

2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile (PubChem CID 60605223) has the molecular formula C18H19N3O2 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile
PubChem CID60605223
Molecular FormulaC18H19N3O2
Molecular Weight309.37 g/mol
Exact Mass309.15
IUPAC Name2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile
SMILESCC(C)C(Nc1ncccc1C#N)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H19N3O2/c1-12(2)17(21-18-14(11-19)4-3-7-20-18)13-5-6-15-16(10-13)23-9-8-22-15/h3-7,10,12,17H,8-9H2,1-2H3,(H,20,21)
InChIKeySKJVNFIOSPYWBL-UHFFFAOYSA-N
XLogP3.53
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitropyridine-3-carbonitrile
CID 45351654
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]benzonitrile
CID 43178626
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2,3,5,6-tetrafluoropyridin-4-amine
CID 133370716
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-nitropyridin-2-amine
CID 9251966
2-[[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]amino]-5-nitrobenzonitrile
CID 8009476
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)pyridine-3-carbonitrile
CID 71651554
2-(4-methylpentan-2-ylamino)pyridine-3-carbonitrile
CID 43372296
2-[1-[4-(trifluoromethyl)phenyl]ethylamino]pyridine-3-carbonitrile
CID 42893054
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 18149183
4-cyano-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 7671678
N-but-3-yn-2-yl-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinolin-6-amine
CID 106539941
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 31585319

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile (CID 60605223) is 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile is CC(C)C(Nc1ncccc1C#N)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile?
The InChIKey is SKJVNFIOSPYWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2/c1-12(2)17(21-18-14(11-19)4-3-7-20-18)13-5-6-15-16(10-13)23-9-8-22-15/h3-7,10,12,17H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile?
2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile has a molecular weight of 309.37 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 60605223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).