4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile

C16H22N2O2 — CID 7380226

IUPAC4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
SMILESC[C@@H]1CN(CCCOc2ccc(C#N)cc2)C[C@H](C)O1
InChIInChI=1S/C16H22N2O2/c1-13-11-18(12-14(2)20-13)8-3-9-19-16-6-4-15(10-17)5-7-16/h4-7,13-14H,3,8-9,11-12H2,1-2H3/t13-,14+
InChIKeyIRCDFVNMJFMFPR-OKILXGFUSA-N
MW274.36 g/mol
LogP2.44
Rot. Bonds5

About 4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile

4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile (PubChem CID 7380226) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
PubChem CID7380226
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
SMILESC[C@@H]1CN(CCCOc2ccc(C#N)cc2)C[C@H](C)O1
InChIInChI=1S/C16H22N2O2/c1-13-11-18(12-14(2)20-13)8-3-9-19-16-6-4-15(10-17)5-7-16/h4-7,13-14H,3,8-9,11-12H2,1-2H3/t13-,14+
InChIKeyIRCDFVNMJFMFPR-OKILXGFUSA-N
XLogP2.44
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]ethoxy]benzonitrile;hydrochloride
CID 2993844
(2S,6S)-4-[4-(4-iodophenoxy)butyl]-2,6-dimethylmorpholine
CID 2182517
4-[3-[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]propoxy]benzonitrile
CID 71491125
1-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]ethanone
CID 7380535
2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
4-[2-[(2S)-2-methylmorpholin-4-yl]ethoxy]benzonitrile
CID 92983510
(2S,6R)-2,6-dimethyl-4-[4-(4-propan-2-ylphenoxy)butyl]morpholine
CID 2182392
4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-2,6-dimethylmorpholine
CID 2993602
4-(3-morpholin-4-ylpropoxy)benzonitrile
CID 2993836
(2R,6R)-4-[2-(4-fluorophenoxy)ethyl]-2,6-dimethylmorpholine
CID 888238
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-2,6-dimethylmorpholine;hydrochloride
CID 2993601

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile (CID 7380226) is 4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile is C[C@@H]1CN(CCCOc2ccc(C#N)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile?
The InChIKey is IRCDFVNMJFMFPR-OKILXGFUSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-13-11-18(12-14(2)20-13)8-3-9-19-16-6-4-15(10-17)5-7-16/h4-7,13-14H,3,8-9,11-12H2,1-2H3/t13-,14+.
What are the key properties of 4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile?
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile is sourced from PubChem (CID 7380226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).