3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile

C13H18N2O2 — CID 115230722

IUPAC3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile
SMILESCOc1cc(NCCC#N)c(OC)c(C)c1C
InChIInChI=1S/C13H18N2O2/c1-9-10(2)13(17-4)11(8-12(9)16-3)15-7-5-6-14/h8,15H,5,7H2,1-4H3
InChIKeyVLHFJQQMJJQLFQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.65
Rot. Bonds5

About 3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile

3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile (PubChem CID 115230722) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile.

Molecular Properties

Compound Name3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile
PubChem CID115230722
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile
SMILESCOc1cc(NCCC#N)c(OC)c(C)c1C
InChIInChI=1S/C13H18N2O2/c1-9-10(2)13(17-4)11(8-12(9)16-3)15-7-5-6-14/h8,15H,5,7H2,1-4H3
InChIKeyVLHFJQQMJJQLFQ-UHFFFAOYSA-N
XLogP2.65
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxy-3-methylanilino)propanenitrile
CID 115230671
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
3-(2,4-dibromo-5-methoxyanilino)propanenitrile
CID 103412664
2,5-dimethoxy-N-(methoxymethyl)-3,4-dimethylaniline
CID 115258305
2,5-dimethoxy-3,4-dimethyl-N-(2,2,2-trifluoroethyl)aniline
CID 115257712
1-N-(2,5-dimethoxy-3,4-dimethylphenyl)propane-1,2-diamine
CID 115196355
5-(2,5-dimethoxyanilino)pentanenitrile
CID 60680727
5-(5-chloro-2-methoxyanilino)pentanenitrile
CID 60678778
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231394
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
3-(5-chloro-2-methylanilino)propanenitrile
CID 39239305
3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116927391

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile?
The IUPAC name of 3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile (CID 115230722) is 3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile.
What is the SMILES notation for 3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile?
The canonical SMILES for 3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile is COc1cc(NCCC#N)c(OC)c(C)c1C.
What is the InChIKey of 3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile?
The InChIKey is VLHFJQQMJJQLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9-10(2)13(17-4)11(8-12(9)16-3)15-7-5-6-14/h8,15H,5,7H2,1-4H3.
What are the key properties of 3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile?
3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile has a molecular weight of 234.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-3,4-dimethylanilino)propanenitrile is sourced from PubChem (CID 115230722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).