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109926-15-0 molecular structure
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2-{[(2-methoxyphenyl)methyl]amino}ethan-1-ol

ChemBase ID: 260779
Molecular Formular: C10H15NO2
Molecular Mass: 181.2316
Monoisotopic Mass: 181.11027873
SMILES and InChIs

SMILES:
c1(c(OC)cccc1)CNCCO
Canonical SMILES:
OCCNCc1ccccc1OC
InChI:
InChI=1S/C10H15NO2/c1-13-10-5-3-2-4-9(10)8-11-6-7-12/h2-5,11-12H,6-8H2,1H3
InChIKey:
AGPIPNWQAIQDNS-UHFFFAOYSA-N

Cite this record

CBID:260779 http://www.chembase.cn/molecule-260779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(2-methoxyphenyl)methyl]amino}ethan-1-ol
IUPAC Traditional name
2-{[(2-methoxyphenyl)methyl]amino}ethanol
Synonyms
2-[(2-methoxybenzyl)amino]ethanol
2-{[(2-methoxyphenyl)methyl]amino}ethan-1-ol
CAS Number
109926-15-0
MDL Number
MFCD05863675
PubChem SID
164316689
PubChem CID
262546

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 262546 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.601624  H Acceptors
H Donor LogD (pH = 5.5) -2.165893 
LogD (pH = 7.4) -0.5153332  Log P 0.6838214 
Molar Refractivity 52.0615 cm3 Polarizability 20.511225 Å3
Polar Surface Area 41.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
65 - 67°C expand Show data source
Hydrophobicity(logP)
0.837 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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