3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile

C14H18N2O3 — CID 175382214

IUPAC3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile
SMILESCOC(O)(CC#N)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C14H18N2O3/c1-18-14(17,6-7-15)12-2-4-13(5-3-12)16-8-10-19-11-9-16/h2-5,17H,6,8-11H2,1H3
InChIKeyQUSHQVNNJXTZRX-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.23
Rot. Bonds4

About 3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile

3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile (PubChem CID 175382214) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile.

Molecular Properties

Compound Name3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile
PubChem CID175382214
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile
SMILESCOC(O)(CC#N)c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C14H18N2O3/c1-18-14(17,6-7-15)12-2-4-13(5-3-12)16-8-10-19-11-9-16/h2-5,17H,6,8-11H2,1H3
InChIKeyQUSHQVNNJXTZRX-UHFFFAOYSA-N
XLogP1.23
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol
CID 22973607
N-(cyanomethyl)-2-(4-morpholin-4-ylanilino)acetamide
CID 63180100
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
1,1,1,3,3,3-hexafluoro-2-[4-(4-morpholin-4-ylphenyl)phenyl]propan-2-ol
CID 46173579
1-(3-fluoro-4-methylphenyl)-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol
CID 22973602
1-[4-[(E)-2-[4-[1-hydroxy-1-(4-morpholin-4-ylphenyl)prop-2-ynyl]phenyl]ethenyl]phenyl]-1-(4-morpholin-4-ylphenyl)prop-2-yn-1-ol
CID 169006830
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 145226215
1-methoxy-2-(4-morpholin-4-ylphenyl)ethanol
CID 141309869
3-[(4-morpholin-4-ylphenyl)methylamino]pentanenitrile
CID 62645694
2-[4-(dimethylamino)phenyl]-2-phenyl-2-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]acetonitrile
CID 15883913
(4-morpholin-4-ylphenyl)methanol
CID 2776456
4-[4-[(E)-3-(4-morpholin-4-ylphenyl)but-2-en-2-yl]phenyl]morpholine
CID 15946701

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile?
The IUPAC name of 3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile (CID 175382214) is 3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile.
What is the SMILES notation for 3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile?
The canonical SMILES for 3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile is COC(O)(CC#N)c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile?
The InChIKey is QUSHQVNNJXTZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-18-14(17,6-7-15)12-2-4-13(5-3-12)16-8-10-19-11-9-16/h2-5,17H,6,8-11H2,1H3.
What are the key properties of 3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile?
3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile has a molecular weight of 262.31 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methoxy-3-(4-morpholin-4-ylphenyl)propanenitrile is sourced from PubChem (CID 175382214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).