Home > Compound List > Compound details
63918-08-1 molecular structure
click picture or here to close

2-(3,4-diethoxy-5-methoxyphenyl)ethan-1-amine

ChemBase ID: 125969
Molecular Formular: C13H21NO3
Molecular Mass: 239.31074
Monoisotopic Mass: 239.15214354
SMILES and InChIs

SMILES:
O(c1c(OC)cc(cc1OCC)CCN)CC
Canonical SMILES:
NCCc1cc(OCC)c(c(c1)OC)OCC
InChI:
InChI=1S/C13H21NO3/c1-4-16-12-9-10(6-7-14)8-11(15-3)13(12)17-5-2/h8-9H,4-7,14H2,1-3H3
InChIKey:
VFOAVFQWZYUFQZ-UHFFFAOYSA-N

Cite this record

CBID:125969 http://www.chembase.cn/molecule-125969.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-diethoxy-5-methoxyphenyl)ethan-1-amine
IUPAC Traditional name
asymbescaline
Synonyms
2-(3,4-Diethoxy-5-methoxyphenyl)ethanamine
Asymbescaline
CAS Number
63918-08-1
PubChem SID
162220312
PubChem CID
45367
CHEMBL
124125
Chemspider ID
41279
Wikipedia Title
Asymbescaline

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.3805496  LogD (pH = 7.4) -0.6605299 
Log P 1.6282775  Molar Refractivity 68.1732 cm3
Polarizability 26.696241 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle