2-(3-methoxyanilino)-2,3-dimethylbutanenitrile

C13H18N2O — CID 60990481

IUPAC2-(3-methoxyanilino)-2,3-dimethylbutanenitrile
SMILESCOc1cccc(NC(C)(C#N)C(C)C)c1
InChIInChI=1S/C13H18N2O/c1-10(2)13(3,9-14)15-11-6-5-7-12(8-11)16-4/h5-8,10,15H,1-4H3
InChIKeyONJRAVJSZBMGGU-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.05
Rot. Bonds4

About 2-(3-methoxyanilino)-2,3-dimethylbutanenitrile

2-(3-methoxyanilino)-2,3-dimethylbutanenitrile (PubChem CID 60990481) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-2,3-dimethylbutanenitrile.

Molecular Properties

Compound Name2-(3-methoxyanilino)-2,3-dimethylbutanenitrile
PubChem CID60990481
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(3-methoxyanilino)-2,3-dimethylbutanenitrile
SMILESCOc1cccc(NC(C)(C#N)C(C)C)c1
InChIInChI=1S/C13H18N2O/c1-10(2)13(3,9-14)15-11-6-5-7-12(8-11)16-4/h5-8,10,15H,1-4H3
InChIKeyONJRAVJSZBMGGU-UHFFFAOYSA-N
XLogP3.05
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-(3-methoxyanilino)-3-methylbutanenitrile
CID 54886890
N-[(2R)-2-cyano-3-methylbutan-2-yl]-3-methoxybenzamide
CID 39963760
2-(3-methoxyanilino)-2,3-dimethylbutanamide
CID 54892227
2-(4-chlorophenyl)-2-(3-methoxyanilino)propanenitrile
CID 46187811
2-ethyl-2-(3-methoxyanilino)pentanenitrile
CID 114079942
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline
CID 143680816
N-(3-cyanophenyl)-N'-(3-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969395
2-N-(3-methoxyphenyl)-2,4-dimethylpentane-1,2-diamine
CID 65377532
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 46791507
2-(5-bromo-2-fluorophenyl)-2-(3-methoxyanilino)propanenitrile
CID 82963424
3,3,3-trifluoro-2-[(3-methoxyanilino)methyl]propanenitrile
CID 103366982
N-(cyanomethyl)-N'-(3-methoxyphenyl)oxamide
CID 43315934

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyanilino)-2,3-dimethylbutanenitrile?
The IUPAC name of 2-(3-methoxyanilino)-2,3-dimethylbutanenitrile (CID 60990481) is 2-(3-methoxyanilino)-2,3-dimethylbutanenitrile.
What is the SMILES notation for 2-(3-methoxyanilino)-2,3-dimethylbutanenitrile?
The canonical SMILES for 2-(3-methoxyanilino)-2,3-dimethylbutanenitrile is COc1cccc(NC(C)(C#N)C(C)C)c1.
What is the InChIKey of 2-(3-methoxyanilino)-2,3-dimethylbutanenitrile?
The InChIKey is ONJRAVJSZBMGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(2)13(3,9-14)15-11-6-5-7-12(8-11)16-4/h5-8,10,15H,1-4H3.
What are the key properties of 2-(3-methoxyanilino)-2,3-dimethylbutanenitrile?
2-(3-methoxyanilino)-2,3-dimethylbutanenitrile has a molecular weight of 218.30 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyanilino)-2,3-dimethylbutanenitrile is sourced from PubChem (CID 60990481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).