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1335331-42-4 molecular structure
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(2-{8-bromo-4,10-dioxatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-2-yl}ethyl)[(2-methoxyphenyl)methyl]amine

ChemBase ID: 125335
Molecular Formular: C20H22BrNO3
Molecular Mass: 404.29758
Monoisotopic Mass: 403.07830557
SMILES and InChIs

SMILES:
COc1ccccc1CNCCc1c2CCOc2c(Br)c2CCOc12
Canonical SMILES:
COc1ccccc1CNCCc1c2OCCc2c(c2c1CCO2)Br
InChI:
InChI=1S/C20H22BrNO3/c1-23-17-5-3-2-4-13(17)12-22-9-6-14-15-7-10-25-20(15)18(21)16-8-11-24-19(14)16/h2-5,22H,6-12H2,1H3
InChIKey:
CUFCITSPWAZWHS-UHFFFAOYSA-N

Cite this record

CBID:125335 http://www.chembase.cn/molecule-125335.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-{8-bromo-4,10-dioxatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-2-yl}ethyl)[(2-methoxyphenyl)methyl]amine
IUPAC Traditional name
2cbfly-nbome
Synonyms
N-(2-Methoxybenzyl)-1-(8-bromo-2,3,6,7-tetrahydrobenzo[1,2-b:4,5-b’]difuran-4-yl)-2-aminoethane
2CBFly-NBOMe
CAS Number
1335331-42-4
PubChem SID
162219685
PubChem CID
57469208
Chemspider ID
26234936
Wikipedia Title
2CBFly-NBOMe

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.83783376  LogD (pH = 7.4) 2.2295399 
Log P 3.9202447  Molar Refractivity 102.3052 cm3
Polarizability 39.25215 Å3 Polar Surface Area 39.72 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

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