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26646-46-8 molecular structure
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1-(2-aminoethoxy)-3,5-dimethylbenzene

ChemBase ID: 19338
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
c1(cc(cc(c1)C)C)OCCN
Canonical SMILES:
NCCOc1cc(C)cc(c1)C
InChI:
InChI=1S/C10H15NO/c1-8-5-9(2)7-10(6-8)12-4-3-11/h5-7H,3-4,11H2,1-2H3
InChIKey:
ZNNZYMKIVDOTPM-UHFFFAOYSA-N

Cite this record

CBID:19338 http://www.chembase.cn/molecule-19338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-aminoethoxy)-3,5-dimethylbenzene
IUPAC Traditional name
1-(2-aminoethoxy)-3,5-dimethylbenzene
Synonyms
2-(3,5-dimethylphenoxy)ethanamine
2-(3,5-Dimethyl-phenoxy)-ethylamine
[2-(3,5-dimethylphenoxy)ethyl]amine
CAS Number
26646-46-8
MDL Number
MFCD04061702
PubChem SID
160982645
PubChem CID
1622622

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1622622 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.91616434  LogD (pH = 7.4) 0.18947393 
Log P 2.0454335  Molar Refractivity 50.5534 cm3
Polarizability 19.758232 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)
Partition Coefficient
1.653 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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