Home > Compound List > Compound details
61381-04-2 molecular structure
click picture or here to close

2-(3,4-diethoxyphenyl)ethan-1-amine

ChemBase ID: 23904
Molecular Formular: C12H19NO2
Molecular Mass: 209.28476
Monoisotopic Mass: 209.14157885
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CCN)OCC)OCC
Canonical SMILES:
NCCc1ccc(c(c1)OCC)OCC
InChI:
InChI=1S/C12H19NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7-8,13H2,1-2H3
InChIKey:
YOUNXJAJHCCMNK-UHFFFAOYSA-N

Cite this record

CBID:23904 http://www.chembase.cn/molecule-23904.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-diethoxyphenyl)ethan-1-amine
IUPAC Traditional name
2-(3,4-diethoxyphenyl)ethanamine
Synonyms
2-(3,4-Diethoxy-phenyl)-ethylamine
CAS Number
61381-04-2
MDL Number
MFCD00236009
PubChem SID
160987211
PubChem CID
840694

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 840694 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2240822  LogD (pH = 7.4) -0.52129215 
Log P 1.7859489  Molar Refractivity 61.71 cm3
Polarizability 24.180353 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118 - 119°C expand Show data source
Hydrophobicity(logP)
2.149 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

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