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856758-56-0 molecular structure
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(1R)-1-(4-ethoxyphenyl)ethan-1-amine

ChemBase ID: 280639
Molecular Formular: C10H15NO
Molecular Mass: 165.2322
Monoisotopic Mass: 165.11536411
SMILES and InChIs

SMILES:
c1(ccc(cc1)OCC)[C@H](N)C
Canonical SMILES:
CCOc1ccc(cc1)[C@H](N)C
InChI:
InChI=1S/C10H15NO/c1-3-12-10-6-4-9(5-7-10)8(2)11/h4-8H,3,11H2,1-2H3/t8-/m1/s1
InChIKey:
LQISONQSSGPXMA-MRVPVSSYSA-N

Cite this record

CBID:280639 http://www.chembase.cn/molecule-280639.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-(4-ethoxyphenyl)ethan-1-amine
IUPAC Traditional name
(1R)-1-(4-ethoxyphenyl)ethanamine
Synonyms
(1R)-1-(4-ethoxyphenyl)ethanamine
CAS Number
856758-56-0
MDL Number
MFCD06761875
PubChem SID
180666170
PubChem CID
793474

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87799 external link Add to cart Please log in.
Data Source Data ID
PubChem 793474 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2912616  LogD (pH = 7.4) -0.5333176 
Log P 1.714726  Molar Refractivity 50.162 cm3
Polarizability 19.912262 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.851 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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