2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile

C14H17NO2 — CID 65394428

IUPAC2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile
SMILESCOc1ccc(C)cc1CC(C)(C#N)C(C)=O
InChIInChI=1S/C14H17NO2/c1-10-5-6-13(17-4)12(7-10)8-14(3,9-15)11(2)16/h5-7H,8H2,1-4H3
InChIKeyLTNSEZOEMYTBNW-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.66
Rot. Bonds4

About 2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile

2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile (PubChem CID 65394428) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile
PubChem CID65394428
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile
SMILESCOc1ccc(C)cc1CC(C)(C#N)C(C)=O
InChIInChI=1S/C14H17NO2/c1-10-5-6-13(17-4)12(7-10)8-14(3,9-15)11(2)16/h5-7H,8H2,1-4H3
InChIKeyLTNSEZOEMYTBNW-UHFFFAOYSA-N
XLogP2.66
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 65393806
methyl 2-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-2-methylpropanoate
CID 106487848
1-methoxy-3-(2-methoxy-5-methylphenyl)-2-methylpropan-2-ol
CID 62534879
4-amino-1-(2-methoxy-5-methylphenyl)-4-methylpentan-2-one
CID 116581195
2-(2,5-dimethylphenyl)-1-(2-methoxy-5-methylphenyl)propan-2-ol
CID 62159640
1-[4-[(2-methoxy-5-methylphenyl)methoxy]phenyl]ethanone
CID 60661065
N-[(2-methoxy-5-methylphenyl)methyl]acetamide
CID 110779845
3-(cyclopropylamino)-2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114900504
4-(2-methoxy-5-methylphenyl)-2,2-dimethylbutanoic acid
CID 65298753
2-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 103051012
4-[2-hydroxy-1-(2-methoxy-5-methylphenyl)propan-2-yl]phenol
CID 83075942
2-cyano-3-(2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 82131291

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile?
The IUPAC name of 2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile (CID 65394428) is 2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile.
What is the SMILES notation for 2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile?
The canonical SMILES for 2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile is COc1ccc(C)cc1CC(C)(C#N)C(C)=O.
What is the InChIKey of 2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile?
The InChIKey is LTNSEZOEMYTBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-5-6-13(17-4)12(7-10)8-14(3,9-15)11(2)16/h5-7H,8H2,1-4H3.
What are the key properties of 2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile?
2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile has a molecular weight of 231.29 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-5-methylphenyl)methyl]-2-methyl-3-oxobutanenitrile is sourced from PubChem (CID 65394428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).