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925650-26-6 molecular structure
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1-(3-propoxyphenyl)ethan-1-amine

ChemBase ID: 26806
Molecular Formular: C11H17NO
Molecular Mass: 179.25878
Monoisotopic Mass: 179.13101417
SMILES and InChIs

SMILES:
c1(cc(OCCC)ccc1)C(N)C
Canonical SMILES:
CCCOc1cccc(c1)C(N)C
InChI:
InChI=1S/C11H17NO/c1-3-7-13-11-6-4-5-10(8-11)9(2)12/h4-6,8-9H,3,7,12H2,1-2H3
InChIKey:
GOORERYFOCDRFX-UHFFFAOYSA-N

Cite this record

CBID:26806 http://www.chembase.cn/molecule-26806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-propoxyphenyl)ethan-1-amine
IUPAC Traditional name
1-(3-propoxyphenyl)ethanamine
Synonyms
1-(3-Propoxyphenyl)ethanamine
CAS Number
925650-26-6
MDL Number
MFCD09434006
PubChem SID
160990113
PubChem CID
16640677

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16640677 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.76411  LogD (pH = 7.4) 0.04881326 
Log P 2.2372484  Molar Refractivity 54.686 cm3
Polarizability 21.758574 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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