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90109-61-8 molecular structure
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2-(3,5-diethoxy-4-methoxyphenyl)ethan-1-amine

ChemBase ID: 129677
Molecular Formular: C13H21NO3
Molecular Mass: 239.31074
Monoisotopic Mass: 239.15214354
SMILES and InChIs

SMILES:
COc1c(cc(cc1OCC)CCN)OCC
Canonical SMILES:
NCCc1cc(OCC)c(c(c1)OCC)OC
InChI:
InChI=1S/C13H21NO3/c1-4-16-11-8-10(6-7-14)9-12(17-5-2)13(11)15-3/h8-9H,4-7,14H2,1-3H3
InChIKey:
ROKMKYBLAPLLER-UHFFFAOYSA-N

Cite this record

CBID:129677 http://www.chembase.cn/molecule-129677.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,5-diethoxy-4-methoxyphenyl)ethan-1-amine
IUPAC Traditional name
symbescaline
Synonyms
Symbescaline
CAS Number
90109-61-8
PubChem SID
162223966
PubChem CID
44374890
CHEMBL
159684
Chemspider ID
21106384
Wikipedia Title
Symbescaline

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) -1.3805659  LogD (pH = 7.4) -0.6607746 
Log P 1.6282775  Molar Refractivity 68.1732 cm3
Polarizability 26.696232 Å3 Polar Surface Area 53.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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