3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile

C17H18N2O2 — CID 58636772

IUPAC3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
SMILESCCc1c(CO)cnc(C)c1OCc1cccc(C#N)c1
InChIInChI=1S/C17H18N2O2/c1-3-16-15(10-20)9-19-12(2)17(16)21-11-14-6-4-5-13(7-14)8-18/h4-7,9,20H,3,10-11H2,1-2H3
InChIKeyONVUSHWMILWSTG-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.90
Rot. Bonds5

About 3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile

3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile (PubChem CID 58636772) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
PubChem CID58636772
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
SMILESCCc1c(CO)cnc(C)c1OCc1cccc(C#N)c1
InChIInChI=1S/C17H18N2O2/c1-3-16-15(10-20)9-19-12(2)17(16)21-11-14-6-4-5-13(7-14)8-18/h4-7,9,20H,3,10-11H2,1-2H3
InChIKeyONVUSHWMILWSTG-UHFFFAOYSA-N
XLogP2.90
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(hydroxymethyl)-6-methyl-5-phenylmethoxy-3-pyridinyl]methanol
CID 820399
4-[[4-[(4-cyanoanilino)methyl]-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile
CID 68644152
N-tert-butyl-2-[[5-[(3-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylamino]-6-phenylbenzenesulfonamide
CID 90839727
tert-butyl N-(4-cyanophenyl)-N-[[5-[(3-cyanophenyl)methoxy]-4-(2-fluoroethyl)-6-methyl-3-pyridinyl]methyl]carbamate
CID 68800103
CID 89021264
CID 89021264
3-[(2-ethylphenoxy)methyl]benzonitrile
CID 39158687
3-[[6-(hydroxymethyl)-3-pyridinyl]oxymethyl]benzonitrile
CID 79800273
3-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 28561914
3-[(2,3,4,5,6-pentafluorophenoxy)methyl]benzonitrile
CID 43607862
3-[[4-bromo-3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 66738468
4-cyano-N-[[5-[(4-cyanophenyl)methoxy]-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 68644479
3-[[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]benzonitrile
CID 134702880

Frequently Asked Questions

What is the IUPAC name of 3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile (CID 58636772) is 3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile is CCc1c(CO)cnc(C)c1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is ONVUSHWMILWSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-3-16-15(10-20)9-19-12(2)17(16)21-11-14-6-4-5-13(7-14)8-18/h4-7,9,20H,3,10-11H2,1-2H3.
What are the key properties of 3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile?
3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 282.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-ethyl-5-(hydroxymethyl)-2-methyl-3-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 58636772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).