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855220-23-4 molecular structure
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1-[3,4-bis(benzyloxy)phenyl]-2-[(diphenylmethyl)amino]butan-1-one hydrochloride

ChemBase ID: 166916
Molecular Formular: C37H36ClNO3
Molecular Mass: 578.13964
Monoisotopic Mass: 577.2383717
SMILES and InChIs

SMILES:
c1(c(cc(cc1)C(=O)C(CC)NC(c1ccccc1)c1ccccc1)OCc1ccccc1)OCc1ccccc1.Cl
Canonical SMILES:
CCC(C(=O)c1ccc(c(c1)OCc1ccccc1)OCc1ccccc1)NC(c1ccccc1)c1ccccc1.Cl
InChI:
InChI=1S/C37H35NO3.ClH/c1-2-33(38-36(30-19-11-5-12-20-30)31-21-13-6-14-22-31)37(39)32-23-24-34(40-26-28-15-7-3-8-16-28)35(25-32)41-27-29-17-9-4-10-18-29;/h3-25,33,36,38H,2,26-27H2,1H3;1H
InChIKey:
YOAFBVUODIXKGB-UHFFFAOYSA-N

Cite this record

CBID:166916 http://www.chembase.cn/molecule-166916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[3,4-bis(benzyloxy)phenyl]-2-[(diphenylmethyl)amino]butan-1-one hydrochloride
IUPAC Traditional name
1-[3,4-bis(benzyloxy)phenyl]-2-[(diphenylmethyl)amino]butan-1-one hydrochloride
Synonyms
α-Benzohydrylamino-3,4-bis(benzyloxy)butyrophenone Hydrochloride
1-[3,4-Bis(phenylmethoxy)phenyl]-2-[(diphenylmethyl)amino]-1-butanone Hydrochloride
rac 1-[3,4-(Dibenzyloxy)phenyl]-2-[(diphenylmethyl)amino]-1-butanone Hydrochloride
CAS Number
855220-23-4
PubChem SID
162261049
PubChem CID
46781235

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC D418010 external link Add to cart
PubChem 46781235 external link
Data Source Data ID Price
TRC
D418010 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781235 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.04267  H Acceptors
H Donor LogD (pH = 5.5) 6.8735676 
LogD (pH = 7.4) 8.465086  Log P 8.772947 
Molar Refractivity 164.66 cm3 Polarizability 64.61545 Å3
Polar Surface Area 47.56 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
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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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