2-(2,4-dimethoxyanilino)-2-methylpropanenitrile

C12H16N2O2 — CID 82127644

IUPAC2-(2,4-dimethoxyanilino)-2-methylpropanenitrile
SMILESCOc1ccc(NC(C)(C)C#N)c(OC)c1
InChIInChI=1S/C12H16N2O2/c1-12(2,8-13)14-10-6-5-9(15-3)7-11(10)16-4/h5-7,14H,1-4H3
InChIKeyJQMUBFCUXDHGGE-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.42
Rot. Bonds4

About 2-(2,4-dimethoxyanilino)-2-methylpropanenitrile

2-(2,4-dimethoxyanilino)-2-methylpropanenitrile (PubChem CID 82127644) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2-(2,4-dimethoxyanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2,4-dimethoxyanilino)-2-methylpropanenitrile
PubChem CID82127644
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2-(2,4-dimethoxyanilino)-2-methylpropanenitrile
SMILESCOc1ccc(NC(C)(C)C#N)c(OC)c1
InChIInChI=1S/C12H16N2O2/c1-12(2,8-13)14-10-6-5-9(15-3)7-11(10)16-4/h5-7,14H,1-4H3
InChIKeyJQMUBFCUXDHGGE-UHFFFAOYSA-N
XLogP2.42
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile
CID 65247502
2-(5-fluoro-2-methoxyanilino)-2-methylpropanenitrile
CID 115128962
5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile
CID 115884039
2-(2,4-dimethoxyanilino)ethene-1,1,2-tricarbonitrile
CID 168610584
2,4-dimethoxy-N-methylaniline;ethane
CID 143206191
2-(2,4-dimethoxyanilino)-3-methoxybenzonitrile
CID 155289999
2-methyl-2-(3,4,5-trimethoxyanilino)propanenitrile
CID 94690084
1-cyano-3-(2,4-dimethoxyphenyl)urea
CID 20559814
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993
(2S)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(2,4-dimethoxyanilino)propanamide
CID 35957798
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyanilino)-2-methylpropanenitrile?
The IUPAC name of 2-(2,4-dimethoxyanilino)-2-methylpropanenitrile (CID 82127644) is 2-(2,4-dimethoxyanilino)-2-methylpropanenitrile.
What is the SMILES notation for 2-(2,4-dimethoxyanilino)-2-methylpropanenitrile?
The canonical SMILES for 2-(2,4-dimethoxyanilino)-2-methylpropanenitrile is COc1ccc(NC(C)(C)C#N)c(OC)c1.
What is the InChIKey of 2-(2,4-dimethoxyanilino)-2-methylpropanenitrile?
The InChIKey is JQMUBFCUXDHGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-12(2,8-13)14-10-6-5-9(15-3)7-11(10)16-4/h5-7,14H,1-4H3.
What are the key properties of 2-(2,4-dimethoxyanilino)-2-methylpropanenitrile?
2-(2,4-dimethoxyanilino)-2-methylpropanenitrile has a molecular weight of 220.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyanilino)-2-methylpropanenitrile is sourced from PubChem (CID 82127644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).