2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile

C17H19N3O — CID 47086106

IUPAC2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile
SMILESCN(Cc1ccccc1)CC(C#N)C(O)c1ccccn1
InChIInChI=1S/C17H19N3O/c1-20(12-14-7-3-2-4-8-14)13-15(11-18)17(21)16-9-5-6-10-19-16/h2-10,15,17,21H,12-13H2,1H3
InChIKeyWTHWFIFQVKTAEV-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.39
Rot. Bonds6

About 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile

2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile (PubChem CID 47086106) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile.

Molecular Properties

Compound Name2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile
PubChem CID47086106
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile
SMILESCN(Cc1ccccc1)CC(C#N)C(O)c1ccccn1
InChIInChI=1S/C17H19N3O/c1-20(12-14-7-3-2-4-8-14)13-15(11-18)17(21)16-9-5-6-10-19-16/h2-10,15,17,21H,12-13H2,1H3
InChIKeyWTHWFIFQVKTAEV-UHFFFAOYSA-N
XLogP2.39
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile?
The IUPAC name of 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile (CID 47086106) is 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile.
What is the SMILES notation for 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile?
The canonical SMILES for 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile is CN(Cc1ccccc1)CC(C#N)C(O)c1ccccn1.
What is the InChIKey of 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile?
The InChIKey is WTHWFIFQVKTAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-20(12-14-7-3-2-4-8-14)13-15(11-18)17(21)16-9-5-6-10-19-16/h2-10,15,17,21H,12-13H2,1H3.
What are the key properties of 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile?
2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile has a molecular weight of 281.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-pyridin-2-ylpropanenitrile is sourced from PubChem (CID 47086106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).