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MFCD12817867 molecular structure
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methyl 2-methyl-2-[(4-methylphenyl)amino]propanoate

ChemBase ID: 71066
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
C(C(=O)OC)(Nc1ccc(cc1)C)(C)C
Canonical SMILES:
COC(=O)C(Nc1ccc(cc1)C)(C)C
InChI:
InChI=1S/C12H17NO2/c1-9-5-7-10(8-6-9)13-12(2,3)11(14)15-4/h5-8,13H,1-4H3
InChIKey:
QKAYKRFSJSDPCH-UHFFFAOYSA-N

Cite this record

CBID:71066 http://www.chembase.cn/molecule-71066.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-methyl-2-[(4-methylphenyl)amino]propanoate
IUPAC Traditional name
methyl 2-methyl-2-[(4-methylphenyl)amino]propanoate
Synonyms
Methyl 2-methyl-2-[(4-methylphenyl)-amino]propanoate
methyl 2-methyl-2-[(4-methylphenyl)amino]propanoate
MDL Number
MFCD12817867
PubChem SID
162036772
PubChem CID
60992031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 60992031 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.66368  H Acceptors
H Donor LogD (pH = 5.5) 2.584556 
LogD (pH = 7.4) 2.584849  Log P 2.584853 
Molar Refractivity 61.3539 cm3 Polarizability 23.20235 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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