(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide

C12H16N2O — CID 117043386

IUPAC(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide
SMILESCOc1cc(C)cc(C)c1CN(C)C#N
InChIInChI=1S/C12H16N2O/c1-9-5-10(2)11(7-14(3)8-13)12(6-9)15-4/h5-6H,7H2,1-4H3
InChIKeyZHPJKLHYEFQLFI-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.22
Rot. Bonds3

About (2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide

(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide (PubChem CID 117043386) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is (2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide.

Molecular Properties

Compound Name(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide
PubChem CID117043386
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide
SMILESCOc1cc(C)cc(C)c1CN(C)C#N
InChIInChI=1S/C12H16N2O/c1-9-5-10(2)11(7-14(3)8-13)12(6-9)15-4/h5-6H,7H2,1-4H3
InChIKeyZHPJKLHYEFQLFI-UHFFFAOYSA-N
XLogP2.22
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231844
4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]-3-oxobutanenitrile
CID 117038494
N'-[(2-methoxy-4,6-dimethylphenyl)methyl]-N'-methyloxamide
CID 115191999
(2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide
CID 117043361
2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
2-ethyl-1-methoxy-3,5-dimethylbenzene;propane
CID 170973865
1-N-[(2-methoxy-4,6-dimethylphenyl)methyl]-1-N-methylpentane-1,4-diamine
CID 115203955
2-[2-(2-methoxy-4,6-dimethylphenyl)ethyl-methylamino]ethanol
CID 115216434
(4-methoxy-2,3-dimethylphenyl)methyl-methylcyanamide
CID 117043360
4-(2-methoxy-N,4,6-trimethylanilino)butanenitrile
CID 115231605
(2,5-difluoro-4-methoxyphenyl)methyl-methylcyanamide
CID 117043406
2-(2-methoxy-N,4,6-trimethylanilino)propanenitrile
CID 115130049

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide?
The IUPAC name of (2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide (CID 117043386) is (2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide.
What is the SMILES notation for (2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide?
The canonical SMILES for (2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide is COc1cc(C)cc(C)c1CN(C)C#N.
What is the InChIKey of (2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide?
The InChIKey is ZHPJKLHYEFQLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-9-5-10(2)11(7-14(3)8-13)12(6-9)15-4/h5-6H,7H2,1-4H3.
What are the key properties of (2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide?
(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide has a molecular weight of 204.27 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide is sourced from PubChem (CID 117043386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).