2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile

C17H24N2O2 — CID 2996447

IUPAC2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile
SMILESCC1CN(CCCCOc2ccccc2C#N)CC(C)O1
InChIInChI=1S/C17H24N2O2/c1-14-12-19(13-15(2)21-14)9-5-6-10-20-17-8-4-3-7-16(17)11-18/h3-4,7-8,14-15H,5-6,9-10,12-13H2,1-2H3
InChIKeyMFVDANBNLQYMGT-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.83
Rot. Bonds6

About 2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile

2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile (PubChem CID 2996447) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile
PubChem CID2996447
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile
SMILESCC1CN(CCCCOc2ccccc2C#N)CC(C)O1
InChIInChI=1S/C17H24N2O2/c1-14-12-19(13-15(2)21-14)9-5-6-10-20-17-8-4-3-7-16(17)11-18/h3-4,7-8,14-15H,5-6,9-10,12-13H2,1-2H3
InChIKeyMFVDANBNLQYMGT-UHFFFAOYSA-N
XLogP2.83
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.83
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-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]benzonitrile
CID 7379961
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
(2R,6R)-4-[4-(2-methoxyphenoxy)butyl]-2,6-dimethylmorpholine
CID 2582416
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]benzonitrile
CID 62988696
2-[4-(4-methylpiperazin-1-yl)butoxy]benzonitrile;hydrochloride
CID 2992837
2-[3-[(3R,4R)-3,4-dimethylpiperidin-1-yl]propoxy]benzonitrile
CID 27186867
1-[2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]phenyl]ethanone;hydrochloride
CID 2992912
2-[2-(3,4-dihydroxypyrrolidin-1-yl)ethoxy]benzonitrile
CID 106669436
1-[2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]butoxy]phenyl]propan-1-one
CID 7380349
4-[4-(2-bromophenoxy)butyl]-2,6-dimethylmorpholine;oxalic acid
CID 2934524
2,6-dimethyl-4-[4-(2-phenylphenoxy)butyl]morpholine;oxalic acid
CID 2936091

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile?
The IUPAC name of 2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile (CID 2996447) is 2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile.
What is the SMILES notation for 2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile?
The canonical SMILES for 2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile is CC1CN(CCCCOc2ccccc2C#N)CC(C)O1.
What is the InChIKey of 2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile?
The InChIKey is MFVDANBNLQYMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-14-12-19(13-15(2)21-14)9-5-6-10-20-17-8-4-3-7-16(17)11-18/h3-4,7-8,14-15H,5-6,9-10,12-13H2,1-2H3.
What are the key properties of 2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile?
2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile has a molecular weight of 288.39 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dimethylmorpholin-4-yl)butoxy]benzonitrile is sourced from PubChem (CID 2996447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).