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919016-97-0 molecular structure
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[3-(2-methoxyethoxy)phenyl]methanamine

ChemBase ID: 31650
Molecular Formular: C10H15NO2
Molecular Mass: 181.2316
Monoisotopic Mass: 181.11027873
SMILES and InChIs

SMILES:
c1c(OCCOC)cccc1CN
Canonical SMILES:
COCCOc1cccc(c1)CN
InChI:
InChI=1S/C10H15NO2/c1-12-5-6-13-10-4-2-3-9(7-10)8-11/h2-4,7H,5-6,8,11H2,1H3
InChIKey:
LFJMLEFCFRQLPB-UHFFFAOYSA-N

Cite this record

CBID:31650 http://www.chembase.cn/molecule-31650.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3-(2-methoxyethoxy)phenyl]methanamine
IUPAC Traditional name
[3-(2-methoxyethoxy)phenyl]methanamine
Synonyms
3-(2-Methoxy-ethoxy)-benzylamine
[3-(2-methoxyethoxy)phenyl]methanamine
1-[3-(2-methoxyethoxy)phenyl]methanamine
CAS Number
919016-97-0
MDL Number
MFCD08690185
PubChem SID
160994957
PubChem CID
20118683

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 20118683 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.0861022  LogD (pH = 7.4) -1.091781 
Log P 0.89436746  Molar Refractivity 52.0381 cm3
Polarizability 20.584024 Å3 Polar Surface Area 44.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.763 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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