4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile

C15H20N2O2 — CID 117038494

IUPAC4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
SMILESCOc1cc(C)cc(C)c1CN(C)CC(=O)CC#N
InChIInChI=1S/C15H20N2O2/c1-11-7-12(2)14(15(8-11)19-4)10-17(3)9-13(18)5-6-16/h7-8H,5,9-10H2,1-4H3
InChIKeyOJZZEWWPUPPTQV-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.23
Rot. Bonds6

About 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile

4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile (PubChem CID 117038494) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile.

Molecular Properties

Compound Name4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
PubChem CID117038494
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
SMILESCOc1cc(C)cc(C)c1CN(C)CC(=O)CC#N
InChIInChI=1S/C15H20N2O2/c1-11-7-12(2)14(15(8-11)19-4)10-17(3)9-13(18)5-6-16/h7-8H,5,9-10H2,1-4H3
InChIKeyOJZZEWWPUPPTQV-UHFFFAOYSA-N
XLogP2.23
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-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

4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231844
4-[(2,4-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038452
4-[(2-methoxyphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038516
(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide
CID 117043386
2-cyano-N-[(2,4-dimethoxy-6-methylphenyl)methyl]-N-methylacetamide
CID 115173226
4-[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]-3-oxobutanenitrile
CID 117038554
N'-[(2-methoxy-4,6-dimethylphenyl)methyl]-N'-methyloxamide
CID 115191999
methyl 2-[(2,4-dimethoxy-6-methylphenyl)methyl-methylamino]acetate
CID 115232990
2-[2-(2-methoxy-4,6-dimethylphenyl)ethyl-methylamino]acetamide
CID 115260265
4-(5-bromo-2-methoxy-N-methylanilino)-3-oxobutanenitrile
CID 117038319
1-N-[(2-methoxy-4,6-dimethylphenyl)methyl]-1-N-methylpentane-1,4-diamine
CID 115203955
methyl N-[2-(2-methoxy-4,6-dimethylphenyl)ethyl]-N-methylcarbamate
CID 115190817

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile?
The IUPAC name of 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile (CID 117038494) is 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile.
What is the SMILES notation for 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile?
The canonical SMILES for 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile is COc1cc(C)cc(C)c1CN(C)CC(=O)CC#N.
What is the InChIKey of 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile?
The InChIKey is OJZZEWWPUPPTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11-7-12(2)14(15(8-11)19-4)10-17(3)9-13(18)5-6-16/h7-8H,5,9-10H2,1-4H3.
What are the key properties of 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile?
4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile has a molecular weight of 260.34 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile is sourced from PubChem (CID 117038494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).