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123926-66-9 molecular structure
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{1-[3-(benzyloxy)phenyl]ethyl}(methyl)amine

ChemBase ID: 161864
Molecular Formular: C16H19NO
Molecular Mass: 241.32816
Monoisotopic Mass: 241.14666423
SMILES and InChIs

SMILES:
c1c(cccc1C(C)NC)OCc1ccccc1
Canonical SMILES:
CNC(c1cccc(c1)OCc1ccccc1)C
InChI:
InChI=1S/C16H19NO/c1-13(17-2)15-9-6-10-16(11-15)18-12-14-7-4-3-5-8-14/h3-11,13,17H,12H2,1-2H3
InChIKey:
GKEMNSXFQMKPAE-UHFFFAOYSA-N

Cite this record

CBID:161864 http://www.chembase.cn/molecule-161864.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1-[3-(benzyloxy)phenyl]ethyl}(methyl)amine
IUPAC Traditional name
{1-[3-(benzyloxy)phenyl]ethyl}(methyl)amine
Synonyms
N,α-Dimethyl-3-(phenylmethoxy)benzenemethanamine
N-[1-(3'-Benzyloxyphenyl)ethyl]-N-methylamine
CAS Number
123926-66-9
PubChem SID
162255999
PubChem CID
43279830

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B287690 external link Add to cart
PubChem 43279830 external link
Data Source Data ID Price
TRC
B287690 external link Add to cart Please log in.
Data Source Data ID
PubChem 43279830 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.32881227  LogD (pH = 7.4) 1.3461772 
Log P 3.5149715  Molar Refractivity 74.8006 cm3
Polarizability 29.543978 Å3 Polar Surface Area 21.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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