3-(3,4-Dichlorophenyl)-N,N-dimethyl-3-morpholinopropan-1-amine

ID: ALA3334797

Chembl Id: CHEMBL3334797

PubChem CID: 54767240

Max Phase: Preclinical

Molecular Formula: C15H22Cl2N2O

Molecular Weight: 317.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCC(c1ccc(Cl)c(Cl)c1)N1CCOCC1

Standard InChI:  InChI=1S/C15H22Cl2N2O/c1-18(2)6-5-15(19-7-9-20-10-8-19)12-3-4-13(16)14(17)11-12/h3-4,11,15H,5-10H2,1-2H3

Standard InChI Key:  KEGBICCDHKITSP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3334797

   3-(3,4-dichlorophenyl)-N,N-dimethyl-3-morpholin-4-ylpropan-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: 317.26

Molecular Weight (Monoisotopic): 316.1109

AlogP: 3.32

#Rotatable Bonds: 5

Polar Surface Area: 15.71

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.16

CX LogP: 3.04

CX LogD: 1.28

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.83

Np Likeness Score: -1.71

References

1. Zheng YY, Weng ZJ, Xie P, Zhu MY, Xing LX, Li JQ..  (2014)  Synthesis and pharmacological investigation of aralkyl diamine derivatives as potential triple reuptake inhibitors.,  86  [PMID:25164761] [10.1016/j.ejmech.2014.08.045]

Source

Source(1):

• Scientific Literature