3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile

C14H18N2O2 — CID 81203398

IUPAC3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile
SMILESCC1COC(CO)CN1Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-11-10-18-14(9-17)8-16(11)7-13-4-2-3-12(5-13)6-15/h2-5,11,14,17H,7-10H2,1H3
InChIKeyXCLSWROYHPFXJY-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.14
Rot. Bonds3

About 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile

3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile (PubChem CID 81203398) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile
PubChem CID81203398
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile
SMILESCC1COC(CO)CN1Cc1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-11-10-18-14(9-17)8-16(11)7-13-4-2-3-12(5-13)6-15/h2-5,11,14,17H,7-10H2,1H3
InChIKeyXCLSWROYHPFXJY-UHFFFAOYSA-N
XLogP1.14
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenyl]but-3-yn-1-ol
CID 81208031
[4-[[3-(3-aminoprop-1-ynyl)phenyl]methyl]-5-methylmorpholin-2-yl]methanol
CID 81218645
[(2S,5S)-4-benzyl-5-methylmorpholin-2-yl]methanol
CID 124512761
[5-methyl-4-[(3-nitrophenyl)methyl]morpholin-2-yl]methanol
CID 81213298
[(2R,5R)-5-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]morpholin-2-yl]methanol
CID 97153639
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
CID 43429112
4-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]phenol
CID 81219785
[4-[(2-chloro-4-pyridinyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81203357
[4-[(2,6-dichlorophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81213707
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
[4-[[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]methyl]-5-methylmorpholin-2-yl]methanol
CID 81208434
[4-[(2-aminophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81202901

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile (CID 81203398) is 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile is CC1COC(CO)CN1Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile?
The InChIKey is XCLSWROYHPFXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-11-10-18-14(9-17)8-16(11)7-13-4-2-3-12(5-13)6-15/h2-5,11,14,17H,7-10H2,1H3.
What are the key properties of 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile?
3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methyl]benzonitrile is sourced from PubChem (CID 81203398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).