4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile

C14H20N2O2 — CID 65247502

IUPAC4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile
SMILESCOc1ccc(NCCC(C)(C)C#N)c(OC)c1
InChIInChI=1S/C14H20N2O2/c1-14(2,10-15)7-8-16-12-6-5-11(17-3)9-13(12)18-4/h5-6,9,16H,7-8H2,1-4H3
InChIKeyWCLNBZVIRUQLNM-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.06
Rot. Bonds6

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

4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile (PubChem CID 65247502) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile
PubChem CID65247502
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile
SMILESCOc1ccc(NCCC(C)(C)C#N)c(OC)c1
InChIInChI=1S/C14H20N2O2/c1-14(2,10-15)7-8-16-12-6-5-11(17-3)9-13(12)18-4/h5-6,9,16H,7-8H2,1-4H3
InChIKeyWCLNBZVIRUQLNM-UHFFFAOYSA-N
XLogP3.06
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.06
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

2-(2,4-dimethoxyanilino)-2-methylpropanenitrile
CID 82127644
5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile
CID 115884039
2,4-dimethoxy-N-pentylaniline
CID 28570496
2,4-dimethoxy-N-pent-4-ynylaniline
CID 115871890
N-(2,4-dimethoxyphenyl)-N',N'-dimethylpropane-1,3-diamine
CID 82084110
N'-(2,4-dimethoxyphenyl)butane-1,4-diamine
CID 82114957
2,4-dimethoxy-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]aniline
CID 104561339
4-(3-fluoro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65248990
4-[2-(hydroxymethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65253720
4-(3-chloro-4-methoxyanilino)-2,2-dimethylbutanenitrile
CID 65247556
4-[4-methoxy-2-(methylaminomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65249827
4-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246931

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile (CID 65247502) is 4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile is COc1ccc(NCCC(C)(C)C#N)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile?
The InChIKey is WCLNBZVIRUQLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,10-15)7-8-16-12-6-5-11(17-3)9-13(12)18-4/h5-6,9,16H,7-8H2,1-4H3.
What are the key properties of 4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile?
4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile has a molecular weight of 248.33 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyanilino)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65247502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).