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36377-59-0 molecular structure
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2-(4-ethoxy-3-methoxyphenyl)ethan-1-amine

ChemBase ID: 7361
Molecular Formular: C11H17NO2
Molecular Mass: 195.25818
Monoisotopic Mass: 195.12592879
SMILES and InChIs

SMILES:
c1c(c(cc(c1)CCN)OC)OCC
Canonical SMILES:
NCCc1ccc(c(c1)OC)OCC
InChI:
InChI=1S/C11H17NO2/c1-3-14-10-5-4-9(6-7-12)8-11(10)13-2/h4-5,8H,3,6-7,12H2,1-2H3
InChIKey:
AFMUTJRFLRYILG-UHFFFAOYSA-N

Cite this record

CBID:7361 http://www.chembase.cn/molecule-7361.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-ethoxy-3-methoxyphenyl)ethan-1-amine
IUPAC Traditional name
2-(4-ethoxy-3-methoxyphenyl)ethanamine
Synonyms
3-Methoxy-4-ethoxyphenethylamine
4-Ethoxy-3-methoxyphenethylamine
CAS Number
36377-59-0
MDL Number
MFCD00079756
PubChem SID
160970668
PubChem CID
142076
Chemspider ID
125332
Wikipedia Title
3-Methoxy-4-ethoxyphenethylamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5809014  LogD (pH = 7.4) -0.878275 
Log P 1.4291409  Molar Refractivity 56.9614 cm3
Polarizability 22.336891 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)
Boiling Point
113°C/1mm expand Show data source
Density
1.04 expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
99% expand Show data source

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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