O-ethyl-N-(3-(4-(2-ethylbutyl)phenoxy)propyl)hydroxylamine

ID: ALA2272189

PubChem CID: 15676825

Max Phase: Preclinical

Molecular Formula: C17H29NO2

Molecular Weight: 279.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCONCCCOc1ccc(CC(CC)CC)cc1

Standard InChI:  InChI=1S/C17H29NO2/c1-4-15(5-2)14-16-8-10-17(11-9-16)19-13-7-12-18-20-6-3/h8-11,15,18H,4-7,12-14H2,1-3H3

Standard InChI Key:  MWJZDLMYLURZEF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.7680  -13.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7668  -13.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749  -14.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845  -13.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1817  -13.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731  -12.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601  -12.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525  -13.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6447  -12.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527  -13.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445  -11.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0605  -14.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8929  -14.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999  -13.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083  -14.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0153  -13.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7237  -14.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4308  -13.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1391  -14.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8462  -13.9719    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
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272189

   N-ethoxy-3-[4-(2-ethylbutyl)phenoxy]propan-1-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: 3.98

#Rotatable Bonds: 11

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: 5.27

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.49

Np Likeness Score: -0.14

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