1-(2,6-dichlorophenoxy)propane-2-amine

ID: ALA3736243

PubChem CID: 58684995

Max Phase: Preclinical

Molecular Formula: C9H11Cl2NO

Molecular Weight: 220.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(N)COc1c(Cl)cccc1Cl

Standard InChI:  InChI=1S/C9H11Cl2NO/c1-6(12)5-13-9-7(10)3-2-4-8(9)11/h2-4,6H,5,12H2,1H3

Standard InChI Key:  DSZKFIWDWJBDHE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -4.9570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.3500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9336   -3.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  2  1  0
  6  7  1  0
  7  5  1  0
  8 10  1  0
  9  3  1  0
 10  4  2  0
 11  4  1  0
 12  3  1  0
 13  7  1  0
  8  9  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3736243

   1-(2,6-Dichlorophenoxy)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: 220.10

Molecular Weight (Monoisotopic): 219.0218

AlogP: 2.72

#Rotatable Bonds: 3

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.52

CX LogP: 2.64

CX LogD: 0.57

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.85

Np Likeness Score: -0.75

References

1. Chau BA, Drummond G, Jackson WR, Jarrott B, Miller AA, Subasinghe KR, Tan CYR, White PJ, Wright CE, Ziogas J.  (2015)  Synthesis of six mexiletine derivatives with isoindolines attached as potential antioxidants and their evaluation as cardioprotective agents,  6  (4): [10.1039/C4MD00459K]

Source

Source(1):

• Scientific Literature