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340963-59-9 molecular structure
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benzyl(2-{2-[2-(benzylamino)ethoxy]phenoxy}ethyl)amine

ChemBase ID: 161149
Molecular Formular: C24H28N2O2
Molecular Mass: 376.49132
Monoisotopic Mass: 376.21507815
SMILES and InChIs

SMILES:
c1ccc(c(c1)OCCNCc1ccccc1)OCCNCc1ccccc1
Canonical SMILES:
N(Cc1ccccc1)CCOc1ccccc1OCCNCc1ccccc1
InChI:
InChI=1S/C24H28N2O2/c1-3-9-21(10-4-1)19-25-15-17-27-23-13-7-8-14-24(23)28-18-16-26-20-22-11-5-2-6-12-22/h1-14,25-26H,15-20H2
InChIKey:
APTRCPMLVQGFQG-UHFFFAOYSA-N

Cite this record

CBID:161149 http://www.chembase.cn/molecule-161149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl(2-{2-[2-(benzylamino)ethoxy]phenoxy}ethyl)amine
IUPAC Traditional name
benzyl(2-{2-[2-(benzylamino)ethoxy]phenoxy}ethyl)amine
Synonyms
Bis(O-ethyl(phenylmethyl)amine) Catechol Dihydrochloride
N,N'-[1,2-Phenylenebis(oxy-2,1-ethanediyl)]bis-benzenemethanamine Dihydrochloride
Bis(O-ethylbenzylamine) Catechol Dihydrochloride
CAS Number
340963-59-9
PubChem SID
162255284
PubChem CID
10714572

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B124670 external link Add to cart
PubChem 10714572 external link
Data Source Data ID Price
TRC
B124670 external link Add to cart Please log in.
Data Source Data ID
PubChem 10714572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8469828  LogD (pH = 7.4) 0.7932085 
Log P 4.3780427  Molar Refractivity 113.6584 cm3
Polarizability 45.030098 Å3 Polar Surface Area 42.52 Å2
Rotatable Bonds 12  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B124670 external link
Used in the preparation of Carvedilol (C184625) impurity.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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