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90132-31-3 molecular structure
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2-(3-ethoxy-4,5-dimethoxyphenyl)ethan-1-amine

ChemBase ID: 128287
Molecular Formular: C12H19NO3
Molecular Mass: 225.28416
Monoisotopic Mass: 225.13649347
SMILES and InChIs

SMILES:
COc1c(cc(cc1OCC)CCN)OC
Canonical SMILES:
NCCc1cc(OCC)c(c(c1)OC)OC
InChI:
InChI=1S/C12H19NO3/c1-4-16-11-8-9(5-6-13)7-10(14-2)12(11)15-3/h7-8H,4-6,13H2,1-3H3
InChIKey:
HNBAVLIQFTYMAX-UHFFFAOYSA-N

Cite this record

CBID:128287 http://www.chembase.cn/molecule-128287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-ethoxy-4,5-dimethoxyphenyl)ethan-1-amine
IUPAC Traditional name
metaescaline
Synonyms
Metaescaline
CAS Number
90132-31-3
PubChem SID
162222595
PubChem CID
44350068
CHEMBL
126963
Chemspider ID
21106344
Wikipedia Title
Metaescaline

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) -1.7373855  LogD (pH = 7.4) -1.0177577 
Log P 1.2714696  Molar Refractivity 63.4246 cm3
Polarizability 24.855715 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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