[3-(4-Methyl-piperazin-1-yl)-propyl]-phenyl-amine

ID: ALA159175

PubChem CID: 12730773

Max Phase: Preclinical

Molecular Formula: C14H23N3

Molecular Weight: 233.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCNc2ccccc2)CC1

Standard InChI:  InChI=1S/C14H23N3/c1-16-10-12-17(13-11-16)9-5-8-15-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3

Standard InChI Key:  BJCLZKCNAGIHQF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -1.0833   -1.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167   -1.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -1.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -0.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833   -0.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -1.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7833   -0.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3750   -0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0
  3  5  1  0
  4  6  1  0
  5  1  1  0
  6  1  1  0
  7 12  1  0
  8  7  1  0
  9  1  1  0
 10  9  1  0
 11  2  1  0
 12 10  1  0
 13  8  2  0
 14  8  1  0
 15 13  1  0
 16 14  2  0
 17 16  1  0
  2  3  1  0
 17 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA159175

   N-[3-(4-methylpiperazin-1-yl)propyl]aniline

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: 233.36

Molecular Weight (Monoisotopic): 233.1892

AlogP: 1.74

#Rotatable Bonds: 5

Polar Surface Area: 18.51

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.27

CX LogP: 1.37

CX LogD: 0.45

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -1.52

References

1. Glennon RA, Salley JJ, Steinsland OS, Nelson S..  (1981)  Synthesis and evaluation of novel alkylpiperazines as potential dopamine antagonists.,  24  (6): [PMID:7252977] [10.1021/jm00138a007]

Source

Source(1):

• Scientific Literature