4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile

C17H25N3O3 — CID 95322904

IUPAC4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile
SMILESCN(C)C[C@@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CCO1
InChIInChI=1S/C17H25N3O3/c1-19(2)11-17-12-20(7-8-22-17)10-15(21)13-23-16-5-3-14(9-18)4-6-16/h3-6,15,17,21H,7-8,10-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyDRBFWGXHUDHZOO-DOTOQJQBSA-N
MW319.40 g/mol
LogP0.56
Rot. Bonds7

About 4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile

4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile (PubChem CID 95322904) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile
PubChem CID95322904
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile
SMILESCN(C)C[C@@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CCO1
InChIInChI=1S/C17H25N3O3/c1-19(2)11-17-12-20(7-8-22-17)10-15(21)13-23-16-5-3-14(9-18)4-6-16/h3-6,15,17,21H,7-8,10-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyDRBFWGXHUDHZOO-DOTOQJQBSA-N
XLogP0.56
TPSA68.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile with MolForge

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Related Compounds

4-[2-hydroxy-3-(2-phenylmorpholin-4-yl)propoxy]benzonitrile
CID 110885577
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
4-[(2R)-3-[[(2R)-4-ethylmorpholin-2-yl]methylamino]-2-hydroxypropoxy]benzonitrile
CID 100844104
4-[2-hydroxy-3-(4-methylphenoxy)propyl]morpholine-2-carbonitrile
CID 111105465
1-(2-ethylmorpholin-4-yl)-3-[4-[methyl(methylsulfanyl)amino]phenoxy]propan-2-ol
CID 164906171
(2S)-1-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-3-phenylmethoxypropan-2-ol
CID 95330936
(2S)-1-[(2R)-2-[(4-methylphenoxy)methyl]morpholin-4-yl]-3-phenoxypropan-2-ol
CID 92985064
4-[4-(2-hydroxy-3-morpholin-4-ylpropoxy)phenyl]benzonitrile
CID 3133121
(2S)-1-[(4-chlorophenyl)methoxy]-3-[(2S)-2-[(dimethylamino)methyl]morpholin-4-yl]propan-2-ol
CID 95332227
(2S)-1-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-3-[[(2R)-oxolan-2-yl]methoxy]propan-2-ol
CID 129425639
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
4-[2-hydroxy-3-(3-hydroxypiperidin-1-yl)propoxy]benzonitrile
CID 56809850

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile (CID 95322904) is 4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile is CN(C)C[C@@H]1CN(C[C@H](O)COc2ccc(C#N)cc2)CCO1.
What is the InChIKey of 4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile?
The InChIKey is DRBFWGXHUDHZOO-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-19(2)11-17-12-20(7-8-22-17)10-15(21)13-23-16-5-3-14(9-18)4-6-16/h3-6,15,17,21H,7-8,10-13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of 4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile?
4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile has a molecular weight of 319.40 g/mol, XLogP of 0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[(2R)-2-[(dimethylamino)methyl]morpholin-4-yl]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 95322904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).