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50505-66-3 molecular structure
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[(2R)-1-(4-methoxyphenyl)propan-2-yl][(1R)-1-phenylethyl]amine hydrochloride

ChemBase ID: 173045
Molecular Formular: C18H24ClNO
Molecular Mass: 305.84226
Monoisotopic Mass: 305.15464207
SMILES and InChIs

SMILES:
c1c(ccc(c1)C[C@@H](C)N[C@@H](c1ccccc1)C)OC.Cl
Canonical SMILES:
COc1ccc(cc1)C[C@H](N[C@@H](c1ccccc1)C)C.Cl
InChI:
InChI=1S/C18H23NO.ClH/c1-14(13-16-9-11-18(20-3)12-10-16)19-15(2)17-7-5-4-6-8-17;/h4-12,14-15,19H,13H2,1-3H3;1H/t14-,15-;/m1./s1
InChIKey:
IJFKHKDCWLPHCF-CTHHTMFSSA-N

Cite this record

CBID:173045 http://www.chembase.cn/molecule-173045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R)-1-(4-methoxyphenyl)propan-2-yl][(1R)-1-phenylethyl]amine hydrochloride
IUPAC Traditional name
[(2R)-1-(4-methoxyphenyl)propan-2-yl][(1R)-1-phenylethyl]amine hydrochloride
Synonyms
[R-(R*,R*)]-4-Methoxy-α-methyl-N-(1-phenylethyl)benzeneethanamine Hydrochloride
(αR)-4-Methoxy-α-methyl-N-[(1R)-1-phenylethyl]benzeneethanamine Hydrochloride
CAS Number
50505-66-3
PubChem SID
164228955
PubChem CID
14289607

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M264590 external link Add to cart
PubChem 14289607 external link
Data Source Data ID Price
TRC
M264590 external link Add to cart Please log in.
Data Source Data ID
PubChem 14289607 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.99944854  LogD (pH = 7.4) 1.675127 
Log P 4.2202077  Molar Refractivity 83.9744 cm3
Polarizability 33.161617 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
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

TRC TRC
Toronto Research Chemicals - M264590 external link
(αR)-4-Methoxy-α-methyl-N-[(1R)-1-phenylethyl]benzeneethanamine is used in the symthesis of Formoterol (F693400).

REFERENCES

REFERENCES

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  • • Hett, R., et al.: Tetrahedron Lett., 38, 1125 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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