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1217245-60-7 molecular structure
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(propan-2-yl)[(2E)-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)prop-2-en-1-yl]amine

ChemBase ID: 165599
Molecular Formular: C18H29NO3
Molecular Mass: 307.42776
Monoisotopic Mass: 307.21474379
SMILES and InChIs

SMILES:
c1cc(ccc1COCCOC(C)C)O/C=C/CNC(C)C
Canonical SMILES:
CC(NC/C=C/Oc1ccc(cc1)COCCOC(C)C)C
InChI:
InChI=1S/C18H29NO3/c1-15(2)19-10-5-11-22-18-8-6-17(7-9-18)14-20-12-13-21-16(3)4/h5-9,11,15-16,19H,10,12-14H2,1-4H3/b11-5+
InChIKey:
JZRKUNUKKCUCNI-VZUCSPMQSA-N

Cite this record

CBID:165599 http://www.chembase.cn/molecule-165599.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(propan-2-yl)[(2E)-3-(4-{[2-(propan-2-yloxy)ethoxy]methyl}phenoxy)prop-2-en-1-yl]amine
IUPAC Traditional name
[(2E)-3-{4-[(2-isopropoxyethoxy)methyl]phenoxy}prop-2-en-1-yl](isopropyl)amine
Synonyms
3-[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]-N-(1-methylethyl)-2-propen-1-amine
Dehydro Bisoprolol
CAS Number
1217245-60-7
PubChem SID
162259732
PubChem CID
71315293

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D229115 external link Add to cart
PubChem 71315293 external link
Data Source Data ID Price
TRC
D229115 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315293 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.03753429  LogD (pH = 7.4) 1.0975219 
Log P 3.1273785  Molar Refractivity 91.0391 cm3
Polarizability 35.770485 Å3 Polar Surface Area 39.72 Å2
Rotatable Bonds 11  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D229115 external link
Bisoprolol (B510500) derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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