3-(1-Propyl-piperidin-3-yl)-phenylamine hydrochloride

ID: ALA556131

PubChem CID: 23045626

Max Phase: Preclinical

Molecular Formula: C14H23ClN2

Molecular Weight: 218.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN1CCCC(c2cccc(N)c2)C1.Cl

Standard InChI:  InChI=1S/C14H22N2.ClH/c1-2-8-16-9-4-6-13(11-16)12-5-3-7-14(15)10-12;/h3,5,7,10,13H,2,4,6,8-9,11,15H2,1H3;1H

Standard InChI Key:  GWLUVEXOMYTFLE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.6060    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    1.4180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -2.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522    1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  2  5  1  0
  4  5  1  0
  3  6  1  0
  6  7  2  0
  7  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  2  0
  9 12  1  0
  4 13  1  0
 12 13  1  0
 11 14  1  0
  7 15  1  0
 14 15  2  0
 10 16  1  0
 16 17  1  0
M  END

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: 218.34

Molecular Weight (Monoisotopic): 218.1783

AlogP: 2.86

#Rotatable Bonds: 3

Polar Surface Area: 29.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.79

CX LogP: 2.59

CX LogD: 0.23

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.79

Np Likeness Score: -0.99

References

1. Hacksell U, Arvidsson LE, Svensson U, Nilsson JL, Sanchez D, Wikström H, Lindberg P, Hjorth S, Carlsson A..  (1981)  3-Phenylpiperidines. Central dopamine-autoreceptor stimulating activity.,  24  (12): [PMID:6796690] [10.1021/jm00144a021]

Source

Source(1):

• Scientific Literature