1-(2,6-Dimethylphenoxy)-3-phenylpropan-2-amine hydrochloride

ID: ALA4764860

PubChem CID: 162661128

Max Phase: Preclinical

Molecular Formula: C17H22ClNO

Molecular Weight: 255.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1OCC(N)Cc1ccccc1.Cl

Standard InChI:  InChI=1S/C17H21NO.ClH/c1-13-7-6-8-14(2)17(13)19-12-16(18)11-15-9-4-3-5-10-15;/h3-10,16H,11-12,18H2,1-2H3;1H

Standard InChI Key:  OKJGDLRLOAUIBJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.9291  -12.1165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6651  -11.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640  -12.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788  -12.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952  -12.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924  -11.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771  -10.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -9.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104  -12.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8053  -10.7768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213  -11.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2342  -10.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9502  -11.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2311   -9.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9440   -9.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564   -9.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3688   -9.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3661   -8.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6451   -8.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357   -8.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  7  8  1  0
  5  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 255.36

Molecular Weight (Monoisotopic): 255.1623

AlogP: 3.25

#Rotatable Bonds: 5

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: 9.29

CX LogP: 4.12

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -0.37

References

1. Roselli M,Carocci A,Budriesi R,Micucci M,Toma M,Di Cesare Mannelli L,Lovece A,Catalano A,Cavalluzzi MM,Bruno C,De Palma A,Contino M,Perrone MG,Colabufo NA,Chiarini A,Franchini C,Ghelardini C,Habtemariam S,Lentini G.  (2016)  Synthesis, antiarrhythmic activity, and toxicological evaluation of mexiletine analogues.,  121  [PMID:27267000] [10.1016/j.ejmech.2016.05.046]

Source

Source(1):

• Scientific Literature