Home > Compound List > Compound details
 molecular structure
click picture or here to close

1-[cyclohexyl(methyl)amino]-3-[3-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenoxy]propan-2-ol

ChemBase ID: 340213
Molecular Formular: C25H35FN2O2
Molecular Mass: 414.5560032
Monoisotopic Mass: 414.26825659
SMILES and InChIs

SMILES:
N(CC(COc1cc(CNCCc2ccc(F)cc2)ccc1)O)(C1CCCCC1)C
Canonical SMILES:
OC(CN(C1CCCCC1)C)COc1cccc(c1)CNCCc1ccc(cc1)F
InChI:
InChI=1S/C25H35FN2O2/c1-28(23-7-3-2-4-8-23)18-24(29)19-30-25-9-5-6-21(16-25)17-27-15-14-20-10-12-22(26)13-11-20/h5-6,9-13,16,23-24,27,29H,2-4,7-8,14-15,17-19H2,1H3
InChIKey:
JQDOZRMJVOELKK-UHFFFAOYSA-N

Cite this record

CBID:340213 http://www.chembase.cn/molecule-340213.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[cyclohexyl(methyl)amino]-3-[3-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenoxy]propan-2-ol
IUPAC Traditional name
1-[cyclohexyl(methyl)amino]-3-[3-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenoxy]propan-2-ol
Synonyms
1-[cyclohexyl(methyl)amino]-3-[3-({[2-(4-fluorophenyl)ethyl]amino}methyl)phenoxy]-2-propanol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13840918 external link Add to cart
Data Source Data ID Price
ChemBridge
13840918 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.079626  H Acceptors
H Donor LogD (pH = 5.5) -1.9087285 
LogD (pH = 7.4) 0.15112264  Log P 4.7173395 
Molar Refractivity 120.349 cm3 Polarizability 47.053738 Å3
Polar Surface Area 44.73 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.97  LOG S -4.36 
Polar Surface Area 44.73 Å2 Rotatable Bonds 11 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle