(2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide

C12H16N2O2 — CID 117043361

IUPAC(2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide
SMILESCOc1cc(CN(C)C#N)c(OC)cc1C
InChIInChI=1S/C12H16N2O2/c1-9-5-12(16-4)10(6-11(9)15-3)7-14(2)8-13/h5-6H,7H2,1-4H3
InChIKeyZJPPUKHUASVCFO-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.93
Rot. Bonds4

About (2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide

(2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide (PubChem CID 117043361) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide.

Molecular Properties

Compound Name(2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide
PubChem CID117043361
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide
SMILESCOc1cc(CN(C)C#N)c(OC)cc1C
InChIInChI=1S/C12H16N2O2/c1-9-5-12(16-4)10(6-11(9)15-3)7-14(2)8-13/h5-6H,7H2,1-4H3
InChIKeyZJPPUKHUASVCFO-UHFFFAOYSA-N
XLogP1.93
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxy-2,3-dimethylphenyl)methyl-methylcyanamide
CID 117043360
(5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide
CID 117043311
(2,5-difluoro-4-methoxyphenyl)methyl-methylcyanamide
CID 117043406
(2-methoxy-4,6-dimethylphenyl)methyl-methylcyanamide
CID 117043386
2-(2,5-dimethoxy-3,4-dimethylphenyl)ethyl-methylcyanamide
CID 117043597
4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
1-[3-(2,5-dimethoxy-4-methylphenyl)propyl]-2,5-dimethoxy-4-methylbenzene
CID 4096780
2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide
CID 117043513
2-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]-2-methylpropanenitrile
CID 115129437
[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]methanethiol
CID 115228065
2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide
CID 117043452
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115230970

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide?
The IUPAC name of (2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide (CID 117043361) is (2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide.
What is the SMILES notation for (2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide?
The canonical SMILES for (2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide is COc1cc(CN(C)C#N)c(OC)cc1C.
What is the InChIKey of (2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide?
The InChIKey is ZJPPUKHUASVCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-9-5-12(16-4)10(6-11(9)15-3)7-14(2)8-13/h5-6H,7H2,1-4H3.
What are the key properties of (2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide?
(2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide has a molecular weight of 220.27 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide is sourced from PubChem (CID 117043361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).