(8-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-dipropyl-amine hydrochloride

ID: ALA1204137

Cas Number: 81185-05-9

PubChem CID: 12741419

Max Phase: Preclinical

Molecular Formula: C17H28ClNO

Molecular Weight: 261.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCN(CCC)C1CCc2cccc(OC)c2C1.Cl

Standard InChI:  InChI=1S/C17H27NO.ClH/c1-4-11-18(12-5-2)15-10-9-14-7-6-8-17(19-3)16(14)13-15;/h6-8,15H,4-5,9-13H2,1-3H3;1H

Standard InChI Key:  HPEKBNDAOQZJFF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0
  3  6  1  0
  4 20  1  0
  5 12  1  0
  6 13  1  0
  7  8  2  0
  7  9  1  0
  8 15  1  0
  9 18  2  0
 10 11  1  0
 10 15  1  0
 11 16  1  0
 12 19  1  0
 13 19  1  0
 14 16  1  0
 14 17  1  0
 15 17  2  0
 16 19  1  0
 17 18  1  0
 18 20  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: 261.41

Molecular Weight (Monoisotopic): 261.2093

AlogP: 3.67

#Rotatable Bonds: 6

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.53

CX LogP: 4.35

CX LogD: 1.37

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: -0.52

References

1. Arvidsson LE, Hacksell U, Johansson AM, Nilsson JL, Lindberg P, Sanchez D, Wikström H, Svensson K, Hjorth S, Carlsson A..  (1984)  8-Hydroxy-2-(alkylamino)tetralins and related compounds as central 5-hydroxytryptamine receptor agonists.,  27  (1): [PMID:6418888] [10.1021/jm00367a009]

Source

Source(1):

• Scientific Literature