2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide

C13H18N2O — CID 117043513

IUPAC2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide
SMILESCOc1ccc(CCN(C)C#N)c(C)c1C
InChIInChI=1S/C13H18N2O/c1-10-11(2)13(16-4)6-5-12(10)7-8-15(3)9-14/h5-6H,7-8H2,1-4H3
InChIKeyJLHAHRVSFJYTMK-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.27
Rot. Bonds4

About 2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide

2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide (PubChem CID 117043513) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide.

Molecular Properties

Compound Name2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide
PubChem CID117043513
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide
SMILESCOc1ccc(CCN(C)C#N)c(C)c1C
InChIInChI=1S/C13H18N2O/c1-10-11(2)13(16-4)6-5-12(10)7-8-15(3)9-14/h5-6H,7-8H2,1-4H3
InChIKeyJLHAHRVSFJYTMK-UHFFFAOYSA-N
XLogP2.27
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.27
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

2-(2,4-dimethoxy-3-methylphenyl)ethyl-methylcyanamide
CID 117043515
(4-methoxy-2,3-dimethylphenyl)methyl-methylcyanamide
CID 117043360
2-(2,5-dimethoxy-3,4-dimethylphenyl)ethyl-methylcyanamide
CID 117043597
2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide
CID 117043452
[2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylamino]methanol
CID 115229495
2-(2-methoxy-5-propan-2-ylphenyl)ethyl-methylcyanamide
CID 117043469
3-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]propanenitrile
CID 115230987
4-[2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylamino]butan-2-one
CID 115236061
2-(2,5-difluoro-4-methoxyphenyl)ethyl-methylcyanamide
CID 117043560
(2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide
CID 117043361
2-(3,5-dichloro-2-methoxyphenyl)ethyl-methylcyanamide
CID 117043509
2-[(4-methoxy-2,3-dimethylphenyl)methyl]-3-methylbutanenitrile
CID 116931708

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide?
The IUPAC name of 2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide (CID 117043513) is 2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide.
What is the SMILES notation for 2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide?
The canonical SMILES for 2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide is COc1ccc(CCN(C)C#N)c(C)c1C.
What is the InChIKey of 2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide?
The InChIKey is JLHAHRVSFJYTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-11(2)13(16-4)6-5-12(10)7-8-15(3)9-14/h5-6H,7-8H2,1-4H3.
What are the key properties of 2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide?
2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide has a molecular weight of 218.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2,3-dimethylphenyl)ethyl-methylcyanamide is sourced from PubChem (CID 117043513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).