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603945-49-9 molecular structure
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1-(2-ethoxyphenyl)ethan-1-amine

ChemBase ID: 33083
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
c1(c(OCC)cccc1)C(N)C
Canonical SMILES:
CCOc1ccccc1C(N)C
InChI:
InChI=1S/C10H15NO/c1-3-12-10-7-5-4-6-9(10)8(2)11/h4-8H,3,11H2,1-2H3
InChIKey:
LMUHGWYMCFSWBA-UHFFFAOYSA-N

Cite this record

CBID:33083 http://www.chembase.cn/molecule-33083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-ethoxyphenyl)ethan-1-amine
IUPAC Traditional name
1-(2-ethoxyphenyl)ethanamine
Synonyms
1-(2-Ethoxyphenyl)ethanamine
1-(2-ethoxyphenyl)ethan-1-amine
CAS Number
603945-49-9
MDL Number
MFCD05215234
PubChem SID
160996390
PubChem CID
4019232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4019232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2326905  LogD (pH = 7.4) -0.061731625 
Log P 1.714726  Molar Refractivity 50.162 cm3
Polarizability 19.91253 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.851 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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