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26646-48-0 molecular structure
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4-(2-aminoethoxy)-1,2-dimethylbenzene

ChemBase ID: 30147
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

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

Cite this record

CBID:30147 http://www.chembase.cn/molecule-30147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-aminoethoxy)-1,2-dimethylbenzene
IUPAC Traditional name
4-(2-aminoethoxy)-1,2-dimethylbenzene
Synonyms
2-(3,4-Dimethyl-phenoxy)-ethylamine
2-(3,4-dimethylphenoxy)ethanamine
CAS Number
26646-48-0
MDL Number
MFCD02366617
PubChem SID
160993454
PubChem CID
1991422

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1991422 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.91616434  LogD (pH = 7.4) 0.18947388 
Log P 2.0454335  Molar Refractivity 50.5534 cm3
Polarizability 19.757471 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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