5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylamine

ID: ALA151754

Cas Number: 52372-97-1

PubChem CID: 38899

Product Number: M735647, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H15NO

Molecular Weight: 177.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c1CCCC2N

Standard InChI:  InChI=1S/C11H15NO/c1-13-11-7-3-4-8-9(11)5-2-6-10(8)12/h3-4,7,10H,2,5-6,12H2,1H3

Standard InChI Key:  WGLJGXBRZQHFBR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -2.0958   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -1.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -1.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  2  1  0
  5  4  1  0
  6  3  1  0
  7  1  1  0
  8  2  2  0
  9 11  2  0
 10  7  1  0
 11  3  1  0
 12 10  1  0
 13  6  1  0
 12  4  1  0
  9  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA151754

   5-Methoxy-1,2,3,4-tetrahydronaphthalen-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: 177.25

Molecular Weight (Monoisotopic): 177.1154

AlogP: 2.03

#Rotatable Bonds: 1

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.48

CX LogP: 1.93

CX LogD: -0.11

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.71

Np Likeness Score: 0.32

References

1. McFarland JW, Gans DJ..  (1986)  On the significance of clusters in the graphical display of structure-activity data.,  29  (4): [PMID:3959029] [10.1021/jm00154a014]

Source

Source(1):

• Scientific Literature