1-(2-allylphenoxy)-3-morpholinopropan-2-ol

ID: ALA1083667

Cas Number: 295360-20-2

PubChem CID: 2769774

Product Number: A668719, Order Now?

Max Phase: Preclinical

Molecular Formula: C16H23NO3

Molecular Weight: 277.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCc1ccccc1OCC(O)CN1CCOCC1

Standard InChI:  InChI=1S/C16H23NO3/c1-2-5-14-6-3-4-7-16(14)20-13-15(18)12-17-8-10-19-11-9-17/h2-4,6-7,15,18H,1,5,8-13H2

Standard InChI Key:  BKDPODVOOWQEGE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   19.0478   -1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7642   -1.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7613   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4742   -0.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1901   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9030   -0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6190   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8998    0.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3318   -0.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0476   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7583   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7594    0.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0437    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3267    0.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3331   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3297   -0.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0419   -0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0392    0.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7522    1.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7495    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0
  3  4  1  0
  1  2  2  0
  4  5  1  0
 15  1  1  0
  5  6  1  0
  9 14  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 16  2  0
  2  3  1  0
 16 17  1  0
  6  7  1  0
  3 17  2  0
  6  8  1  0
 17 18  1  0
 18 19  1  0
  7  9  1  0
 19 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1083667

   1-(2-Allylphenoxy)-3-morpholinopropan-2-ol

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 277.36

Molecular Weight (Monoisotopic): 277.1678

AlogP: 1.49

#Rotatable Bonds: 7

Polar Surface Area: 41.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.61

CX LogP: 2.08

CX LogD: 2.02

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -0.96

References

1. Tasler S, Baumgartner R, Aschenbrenner A, Ammendola A, Wolf K, Wieber T, Schachtner J, Blisse M, Quotschalla U, Ney P..  (2010)  A vHTS approach for the identification of beta-adrenoceptor ligands.,  20  (11): [PMID:20434333] [10.1016/j.bmcl.2010.04.009]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays