(6-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-methyl-amine

ID: ALA146900

Cas Number: 52373-04-3

PubChem CID: 3016745

Max Phase: Preclinical

Molecular Formula: C12H17NO

Molecular Weight: 191.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC1CCCc2cc(OC)ccc21

Standard InChI:  InChI=1S/C12H17NO/c1-13-12-5-3-4-9-8-10(14-2)6-7-11(9)12/h6-8,12-13H,3-5H2,1-2H3

Standard InChI Key:  YQEXNIMCMNITTJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.1583   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -1.5917    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  2  0
  5  1  1  0
  6  8  2  0
  7  5  1  0
  8  3  1  0
  9  2  1  0
 10  6  1  0
 11 12  1  0
 12  5  1  0
 13  7  1  0
 14 10  1  0
 11  9  1  0
  6  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA146900

   6-methoxy-N-methyl-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: 191.27

Molecular Weight (Monoisotopic): 191.1310

AlogP: 2.29

#Rotatable Bonds: 2

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: 9.52

CX LogP: 2.36

CX LogD: 0.27

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.77

Np Likeness Score: 0.18

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