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64778-72-9 molecular structure
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2-[3,5-dimethoxy-4-(propan-2-yloxy)phenyl]ethan-1-amine

ChemBase ID: 127916
Molecular Formular: C13H21NO3
Molecular Mass: 239.31074
Monoisotopic Mass: 239.15214354
SMILES and InChIs

SMILES:
CC(C)Oc1c(cc(cc1OC)CCN)OC
Canonical SMILES:
NCCc1cc(OC)c(c(c1)OC)OC(C)C
InChI:
InChI=1S/C13H21NO3/c1-9(2)17-13-11(15-3)7-10(5-6-14)8-12(13)16-4/h7-9H,5-6,14H2,1-4H3
InChIKey:
UBNHYNYMUORHAM-UHFFFAOYSA-N

Cite this record

CBID:127916 http://www.chembase.cn/molecule-127916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3,5-dimethoxy-4-(propan-2-yloxy)phenyl]ethan-1-amine
IUPAC Traditional name
isoproscaline
Synonyms
2-(4-Isopropoxy-3,5-dimethoxyphenyl)ethanamine
Isoproscaline
CAS Number
64778-72-9
PubChem SID
162222233
PubChem CID
15102787
CHEMBL
126203
Chemspider ID
10439597
Wikipedia Title
Isoproscaline

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) -1.3207662  LogD (pH = 7.4) -0.6005182 
Log P 1.6880447  Molar Refractivity 67.8434 cm3
Polarizability 26.696253 Å3 Polar Surface Area 53.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
163-164 °C (hydrochloride) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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