O-(2-(4-(2-ethylbutyl)phenoxy)ethyl)-N-isopropylhydroxylamine

ID: ALA2272192

PubChem CID: 76316063

Max Phase: Preclinical

Molecular Formula: C17H29NO2

Molecular Weight: 279.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)Cc1ccc(OCCONC(C)C)cc1

Standard InChI:  InChI=1S/C17H29NO2/c1-5-15(6-2)13-16-7-9-17(10-8-16)19-11-12-20-18-14(3)4/h7-10,14-15,18H,5-6,11-13H2,1-4H3

Standard InChI Key:  ROKABDFXVUGFFO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
   34.6962  -13.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6950  -13.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4031  -14.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1128  -13.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1099  -13.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4013  -12.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9884  -12.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2808  -13.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5730  -12.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2810  -13.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5728  -11.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9888  -14.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8211  -14.3263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5282  -13.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2365  -14.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9436  -13.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.6519  -14.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.3590  -13.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0673  -14.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3577  -13.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 10 12  1  0
  4 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272192

   N-[2-[4-(2-ethylbutyl)phenoxy]ethoxy]propan-2-amine

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: 279.42

Molecular Weight (Monoisotopic): 279.2198

AlogP: 3.97

#Rotatable Bonds: 10

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.31

CX LogP: 4.86

CX LogD: 4.85

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.52

Np Likeness Score: -0.28

References

1. Sree Latha R, Vijayaraj R, Padmanabhan J, Azhagiya Singam ER, Chitra K, Subramanian V.  (2013)  3D-QSAR studies on the biological activity of juvenile hormone mimetic compounds for Culex pipiens Larvae,  22  (12): [10.1007/s00044-013-0585-5]

Source

Source(1):

• Scientific Literature