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353779-34-7 molecular structure
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[(2-methoxyphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amine

ChemBase ID: 311024
Molecular Formular: C16H19NOS
Molecular Mass: 273.39316
Monoisotopic Mass: 273.11873523
SMILES and InChIs

SMILES:
c1(c(OC)cccc1)CNCc1ccc(SC)cc1
Canonical SMILES:
COc1ccccc1CNCc1ccc(cc1)SC
InChI:
InChI=1S/C16H19NOS/c1-18-16-6-4-3-5-14(16)12-17-11-13-7-9-15(19-2)10-8-13/h3-10,17H,11-12H2,1-2H3
InChIKey:
VYOGBOUZLZXXKN-UHFFFAOYSA-N

Cite this record

CBID:311024 http://www.chembase.cn/molecule-311024.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2-methoxyphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amine
IUPAC Traditional name
[(2-methoxyphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amine
Synonyms
(2-methoxybenzyl)[4-(methylthio)benzyl]amine
CAS Number
353779-34-7
MDL Number
MFCD01135411

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9541853  LogD (pH = 7.4) 2.6408598 
Log P 3.7266135  Molar Refractivity 83.1407 cm3
Polarizability 32.570858 Å3 Polar Surface Area 21.26 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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