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131179-77-6 molecular structure
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N-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)acetamide

ChemBase ID: 40549
Molecular Formular: C16H17NO2
Molecular Mass: 255.31168
Monoisotopic Mass: 255.12592879
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(cc(c1)C)C)Cc1ccc(cc1)O
Canonical SMILES:
O=C(Nc1cc(C)cc(c1)C)Cc1ccc(cc1)O
InChI:
InChI=1S/C16H17NO2/c1-11-7-12(2)9-14(8-11)17-16(19)10-13-3-5-15(18)6-4-13/h3-9,18H,10H2,1-2H3,(H,17,19)
InChIKey:
ZTSYSJBCQOANFS-UHFFFAOYSA-N

Cite this record

CBID:40549 http://www.chembase.cn/molecule-40549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)acetamide
IUPAC Traditional name
N-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)acetamide
Synonyms
N-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)acetamide
N-(3,5-Dimethylphenyl)-2-(4-hydroxyphenyl)-acetamide
CAS Number
131179-77-6
MDL Number
MFCD03001204
PubChem SID
162045312
PubChem CID
2763537

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763537 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.497323  H Acceptors
H Donor LogD (pH = 5.5) 3.7685301 
LogD (pH = 7.4) 3.7651362  Log P 3.7685735 
Molar Refractivity 77.7062 cm3 Polarizability 28.936668 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
173 - 176 °C expand Show data source
173-176°C 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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