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14573-22-9 molecular structure
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[2-(2,6-dimethylphenoxy)ethyl](methyl)amine

ChemBase ID: 29252
Molecular Formular: C11H17NO
Molecular Mass: 179.25878
Monoisotopic Mass: 179.13101417
SMILES and InChIs

SMILES:
c1(c(cccc1C)C)OCCNC
Canonical SMILES:
CNCCOc1c(C)cccc1C
InChI:
InChI=1S/C11H17NO/c1-9-5-4-6-10(2)11(9)13-8-7-12-3/h4-6,12H,7-8H2,1-3H3
InChIKey:
KFWKGYLRGRMIES-UHFFFAOYSA-N

Cite this record

CBID:29252 http://www.chembase.cn/molecule-29252.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(2,6-dimethylphenoxy)ethyl](methyl)amine
IUPAC Traditional name
[2-(2,6-dimethylphenoxy)ethyl](methyl)amine
Synonyms
N-[2-(2,6-Dimethylphenoxy)ethyl]-N-methylamine
2-(2,6-dimethylphenoxy)-N-methylethanamine
CAS Number
14573-22-9
MDL Number
MFCD08753014
PubChem SID
160992559
PubChem CID
541687

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 541687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7000903  LogD (pH = 7.4) 0.36650267 
Log P 2.478014  Molar Refractivity 55.328 cm3
Polarizability 21.605944 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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