2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile

C14H20N2O2 — CID 115129166

IUPAC2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile
SMILESCOc1cc(C)c(N(C)C(C)(C)C#N)cc1OC
InChIInChI=1S/C14H20N2O2/c1-10-7-12(17-5)13(18-6)8-11(10)16(4)14(2,3)9-15/h7-8H,1-6H3
InChIKeyBIMJFEWTFDJDFI-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.75
Rot. Bonds4

About 2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile

2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile (PubChem CID 115129166) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile
PubChem CID115129166
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile
SMILESCOc1cc(C)c(N(C)C(C)(C)C#N)cc1OC
InChIInChI=1S/C14H20N2O2/c1-10-7-12(17-5)13(18-6)8-11(10)16(4)14(2,3)9-15/h7-8H,1-6H3
InChIKeyBIMJFEWTFDJDFI-UHFFFAOYSA-N
XLogP2.75
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.75
H-Bond Donors ≤ 50
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

2-methyl-2-(N,2,4,5-tetramethylanilino)propanenitrile
CID 115129160
2-(2-methoxy-N-methyl-4-propan-2-ylanilino)-2-methylpropanenitrile
CID 115129156
2-[2-(4-methoxy-2,5-dimethylphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129695
2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129437
2-cyano-N-(2-methoxy-4,5-dimethylphenyl)-N,2-dimethylpropanamide
CID 115175020
N-(4,5-dimethoxy-2-methylphenyl)-N-methylacetamide
CID 115191032
N'-(4,5-dimethoxy-2-methylphenyl)-N'-methylethane-1,2-diamine
CID 96672674
2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
CID 115223827
(4,5-dimethoxy-2-methylphenyl)-methylcarbamothioic S-acid
CID 115169847
N-(4,5-dimethoxy-2-methylphenyl)-N-methylcarbamoyl bromide
CID 115193445
N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline
CID 115214735
2-methoxy-N,N,4,5-tetramethylaniline
CID 117043608

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile?
The IUPAC name of 2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile (CID 115129166) is 2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile?
The canonical SMILES for 2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile is COc1cc(C)c(N(C)C(C)(C)C#N)cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile?
The InChIKey is BIMJFEWTFDJDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-7-12(17-5)13(18-6)8-11(10)16(4)14(2,3)9-15/h7-8H,1-6H3.
What are the key properties of 2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile?
2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-N,2-dimethylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 115129166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).