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

C16H22N2O2 — CID 7379961

IUPAC2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
SMILESC[C@@H]1CN(CCCOc2ccccc2C#N)C[C@@H](C)O1
InChIInChI=1S/C16H22N2O2/c1-13-11-18(12-14(2)20-13)8-5-9-19-16-7-4-3-6-15(16)10-17/h3-4,6-7,13-14H,5,8-9,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyCNMVVWHAEWFQKT-ZIAGYGMSSA-N
MW274.36 g/mol
LogP2.44
Rot. Bonds5

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

2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile (PubChem CID 7379961) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
PubChem CID7379961
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
SMILESC[C@@H]1CN(CCCOc2ccccc2C#N)C[C@@H](C)O1
InChIInChI=1S/C16H22N2O2/c1-13-11-18(12-14(2)20-13)8-5-9-19-16-7-4-3-6-15(16)10-17/h3-4,6-7,13-14H,5,8-9,11-12H2,1-2H3/t13-,14-/m1/s1
InChIKeyCNMVVWHAEWFQKT-ZIAGYGMSSA-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'}

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Related Compounds

2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile
CID 2996447
2-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzonitrile
CID 7394111
2-[3-(2-methylmorpholin-4-yl)propoxy]benzonitrile
CID 43288613
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62988696
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
2,6-dimethyl-4-[3-(2-phenylphenoxy)propyl]morpholine
CID 2935512
(2R,6S)-2,6-dimethyl-4-[3-(2-prop-2-enoxyphenoxy)propyl]morpholine
CID 7379543
4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7380226
(2R,6R)-4-[4-(2-methoxyphenoxy)butyl]-2,6-dimethylmorpholine
CID 2582416
2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
CID 106669436
2-[3-(3-methoxy-4-methylpiperidin-1-yl)propoxy]benzonitrile
CID 102957784
2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]ethoxy]benzonitrile
CID 7393960

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile?
The IUPAC name of 2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile (CID 7379961) is 2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile.
What is the SMILES notation for 2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile?
The canonical SMILES for 2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile is C[C@@H]1CN(CCCOc2ccccc2C#N)C[C@@H](C)O1.
What is the InChIKey of 2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile?
The InChIKey is CNMVVWHAEWFQKT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-13-11-18(12-14(2)20-13)8-5-9-19-16-7-4-3-6-15(16)10-17/h3-4,6-7,13-14H,5,8-9,11-12H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile?
2-[3-[(2R,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 2-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile is sourced from PubChem (CID 7379961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).