4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile

C16H22N2O — CID 71988943

IUPAC4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile
SMILESCc1ccc(C2CN(CCCC#N)CCO2)c(C)c1
InChIInChI=1S/C16H22N2O/c1-13-5-6-15(14(2)11-13)16-12-18(9-10-19-16)8-4-3-7-17/h5-6,11,16H,3-4,8-10,12H2,1-2H3
InChIKeyYVILCFDCIOGYFG-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.98
Rot. Bonds4

About 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile

4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile (PubChem CID 71988943) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile.

Molecular Properties

Compound Name4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile
PubChem CID71988943
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile
SMILESCc1ccc(C2CN(CCCC#N)CCO2)c(C)c1
InChIInChI=1S/C16H22N2O/c1-13-5-6-15(14(2)11-13)16-12-18(9-10-19-16)8-4-3-7-17/h5-6,11,16H,3-4,8-10,12H2,1-2H3
InChIKeyYVILCFDCIOGYFG-UHFFFAOYSA-N
XLogP2.98
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile?
The IUPAC name of 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile (CID 71988943) is 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile.
What is the SMILES notation for 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile?
The canonical SMILES for 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile is Cc1ccc(C2CN(CCCC#N)CCO2)c(C)c1.
What is the InChIKey of 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile?
The InChIKey is YVILCFDCIOGYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-13-5-6-15(14(2)11-13)16-12-18(9-10-19-16)8-4-3-7-17/h5-6,11,16H,3-4,8-10,12H2,1-2H3.
What are the key properties of 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile?
4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile has a molecular weight of 258.37 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylphenyl)morpholin-4-yl]butanenitrile is sourced from PubChem (CID 71988943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).