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50912-65-7 molecular structure
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1-(2-aminoethoxy)-2,4-dimethylbenzene

ChemBase ID: 31431
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C)OCCN)C
Canonical SMILES:
NCCOc1ccc(cc1C)C
InChI:
InChI=1S/C10H15NO/c1-8-3-4-10(9(2)7-8)12-6-5-11/h3-4,7H,5-6,11H2,1-2H3
InChIKey:
WTMWXJLUFMRFBV-UHFFFAOYSA-N

Cite this record

CBID:31431 http://www.chembase.cn/molecule-31431.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-aminoethoxy)-2,4-dimethylbenzene
IUPAC Traditional name
1-(2-aminoethoxy)-2,4-dimethylbenzene
Synonyms
2-(2,4-dimethylphenoxy)ethanamine
2-(2,4-Dimethyl-phenoxy)-ethylamine
CAS Number
50912-65-7
MDL Number
MFCD05855331
PubChem SID
160994738
PubChem CID
2794206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2794206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.9161633  LogD (pH = 7.4) 0.18948023 
Log P 2.0454335  Molar Refractivity 50.5534 cm3
Polarizability 19.758415 Å3 Polar Surface Area 35.25 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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