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4579-60-6 molecular structure
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5-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-2-methoxyphenol

ChemBase ID: 171041
Molecular Formular: C16H19NO3
Molecular Mass: 273.32696
Monoisotopic Mass: 273.13649347
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CNCCc1ccc(cc1)O)OC)O
Canonical SMILES:
COc1ccc(cc1O)CNCCc1ccc(cc1)O
InChI:
InChI=1S/C16H19NO3/c1-20-16-7-4-13(10-15(16)19)11-17-9-8-12-2-5-14(18)6-3-12/h2-7,10,17-19H,8-9,11H2,1H3
InChIKey:
SDLILULALIDNSO-UHFFFAOYSA-N

Cite this record

CBID:171041 http://www.chembase.cn/molecule-171041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-({[2-(4-hydroxyphenyl)ethyl]amino}methyl)-2-methoxyphenol
IUPAC Traditional name
4'-O-methylnorbelladine
Synonyms
N-(4-hydroxyphenethyl)-N-(3-hydroxy-4-methoxy)benzylamine
N-(p-Hydroxyphenethyl)-N-(3-hydroxy-4-methoxy)benzylamine
CAS Number
4579-60-6
PubChem SID
164226951
PubChem CID
253994

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H948930 external link Add to cart
PubChem 253994 external link
Data Source Data ID Price
TRC
H948930 external link Add to cart Please log in.
Data Source Data ID
PubChem 253994 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.858346  H Acceptors
H Donor LogD (pH = 5.5) -0.36059934 
LogD (pH = 7.4) 0.8705024  Log P 2.17961 
Molar Refractivity 79.0986 cm3 Polarizability 30.618965 Å3
Polar Surface Area 61.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Apperance
Brown Solid expand Show data source
Melting Point
183-185°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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