4,4-dimethoxy-2-(2-methylanilino)butanenitrile

C13H18N2O2 — CID 66269954

IUPAC4,4-dimethoxy-2-(2-methylanilino)butanenitrile
SMILESCOC(CC(C#N)Nc1ccccc1C)OC
InChIInChI=1S/C13H18N2O2/c1-10-6-4-5-7-12(10)15-11(9-14)8-13(16-2)17-3/h4-7,11,13,15H,8H2,1-3H3
InChIKeyAPHHBIDIZICOIB-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.31
Rot. Bonds6

About 4,4-dimethoxy-2-(2-methylanilino)butanenitrile

4,4-dimethoxy-2-(2-methylanilino)butanenitrile (PubChem CID 66269954) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4,4-dimethoxy-2-(2-methylanilino)butanenitrile.

Molecular Properties

Compound Name4,4-dimethoxy-2-(2-methylanilino)butanenitrile
PubChem CID66269954
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4,4-dimethoxy-2-(2-methylanilino)butanenitrile
SMILESCOC(CC(C#N)Nc1ccccc1C)OC
InChIInChI=1S/C13H18N2O2/c1-10-6-4-5-7-12(10)15-11(9-14)8-13(16-2)17-3/h4-7,11,13,15H,8H2,1-3H3
InChIKeyAPHHBIDIZICOIB-UHFFFAOYSA-N
XLogP2.31
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylanilino)acetonitrile
CID 28018
2-(2,6-dimethylanilino)-4-methylpentanenitrile
CID 82127098
2-(1-cyanopropylamino)-6-methylbenzonitrile
CID 107804258
2-methyl-N-(4-methylpentan-2-yl)aniline
CID 43196655
2-(2-chloroanilino)-4-methoxy-4-methylpentanenitrile
CID 106675859
3-(2-methylanilino)pent-4-enenitrile
CID 67325941
2-(2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 54886939
2-(2-chloro-6-methoxyphenyl)-2-(2-methylanilino)acetonitrile
CID 104816454
N-(2,2-dimethoxyethyl)-N'-(2-methylphenyl)oxamide
CID 7541682
(2R)-2-(2-hydroxyanilino)-2-(2-methylphenyl)acetonitrile
CID 100954414
(2S)-2-methoxy-2-(2-methylphenyl)acetonitrile
CID 97030932
methyl 3,5-dimethyl-2-(2-methylanilino)hexanoate
CID 114200917

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-2-(2-methylanilino)butanenitrile?
The IUPAC name of 4,4-dimethoxy-2-(2-methylanilino)butanenitrile (CID 66269954) is 4,4-dimethoxy-2-(2-methylanilino)butanenitrile.
What is the SMILES notation for 4,4-dimethoxy-2-(2-methylanilino)butanenitrile?
The canonical SMILES for 4,4-dimethoxy-2-(2-methylanilino)butanenitrile is COC(CC(C#N)Nc1ccccc1C)OC.
What is the InChIKey of 4,4-dimethoxy-2-(2-methylanilino)butanenitrile?
The InChIKey is APHHBIDIZICOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-6-4-5-7-12(10)15-11(9-14)8-13(16-2)17-3/h4-7,11,13,15H,8H2,1-3H3.
What are the key properties of 4,4-dimethoxy-2-(2-methylanilino)butanenitrile?
4,4-dimethoxy-2-(2-methylanilino)butanenitrile has a molecular weight of 234.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-2-(2-methylanilino)butanenitrile is sourced from PubChem (CID 66269954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).