5-methoxy-N-octyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride

ID: ALA538836

PubChem CID: 23635993

Max Phase: Preclinical

Molecular Formula: C19H32ClNO

Molecular Weight: 289.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCNC1CCc2c(cccc2OC)C1.Cl

Standard InChI:  InChI=1S/C19H31NO.ClH/c1-3-4-5-6-7-8-14-20-17-12-13-18-16(15-17)10-9-11-19(18)21-2;/h9-11,17,20H,3-8,12-15H2,1-2H3;1H

Standard InChI Key:  VUTLKJJFDMPOIG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 22  0  0  0  0  0  0  0  0999 V2000
    8.0571    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124   -0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269   -0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    0.7268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558   -1.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9600    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034    0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  4  7  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 10 11  1  0
  9 12  1  0
  5 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  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: 289.46

Molecular Weight (Monoisotopic): 289.2406

AlogP: 4.50

#Rotatable Bonds: 9

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.48

CX LogP: 5.31

CX LogD: 2.46

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.04

References

1. Yao B, Ji H, Cao Y, Zhou Y, Zhu J, Lü J, Li Y, Chen J, Zheng C, Jiang Y, Liang R, Tang H..  (2007)  Synthesis and antifungal activities of novel 2-aminotetralin derivatives.,  50  (22): [PMID:17900179] [10.1021/jm0701167]

Source

Source(1):

• Scientific Literature