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118468-16-9 molecular structure
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2-(2-phenoxyphenyl)ethan-1-amine

ChemBase ID: 9426
Molecular Formular: C14H15NO
Molecular Mass: 213.275
Monoisotopic Mass: 213.11536411
SMILES and InChIs

SMILES:
c1c(c(ccc1)CCN)Oc1ccccc1
Canonical SMILES:
NCCc1ccccc1Oc1ccccc1
InChI:
InChI=1S/C14H15NO/c15-11-10-12-6-4-5-9-14(12)16-13-7-2-1-3-8-13/h1-9H,10-11,15H2
InChIKey:
OZUNHSMQAVTNLW-UHFFFAOYSA-N

Cite this record

CBID:9426 http://www.chembase.cn/molecule-9426.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-phenoxyphenyl)ethan-1-amine
IUPAC Traditional name
2-(2-phenoxyphenyl)ethanamine
Synonyms
2-Phenoxyphenethylamine
CAS Number
118468-16-9
MDL Number
MFCD01310837
PubChem SID
160972733
PubChem CID
3570228

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
005689 external link Add to cart Please log in.
Data Source Data ID
PubChem 3570228 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.116173096  LogD (pH = 7.4) 0.664689 
Log P 2.8879626  Molar Refractivity 65.5272 cm3
Polarizability 25.83807 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
139°C/5mm expand Show data source
Density
1.07 expand Show data source
Storage Warning
IRRITANT, IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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