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

ID: ALA1083668

PubChem CID: 4080436

Max Phase: Preclinical

Molecular Formula: C16H25NO3

Molecular Weight: 279.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccccc1OCC(O)CN1CCOCC1

Standard InChI:  InChI=1S/C16H25NO3/c1-13(2)15-5-3-4-6-16(15)20-12-14(18)11-17-7-9-19-10-8-17/h3-6,13-14,18H,7-12H2,1-2H3

Standard InChI Key:  OFEYQVJHAZFCJS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   -4.1586   -7.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4422   -7.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4450   -6.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -5.9603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0161   -6.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032   -5.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872   -6.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3063   -5.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1258   -5.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8416   -6.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5524   -5.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5536   -5.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377   -4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1207   -5.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8734   -7.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -6.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1645   -5.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -5.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4542   -4.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8831   -4.7288    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
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1083668

   1-(2-Isopropylphenoxy)-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: 279.38

Molecular Weight (Monoisotopic): 279.1834

AlogP: 1.88

#Rotatable Bonds: 6

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: 6.64

CX LogP: 2.23

CX LogD: 2.16

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.21

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]

Source

Source(1):

• Scientific Literature