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

ID: ALA145873

PubChem CID: 12546094

Max Phase: Preclinical

Molecular Formula: C12H17NO

Molecular Weight: 191.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC1CCCc2c(OC)cccc21

Standard InChI:  InChI=1S/C12H17NO/c1-13-11-7-3-6-10-9(11)5-4-8-12(10)14-2/h4-5,8,11,13H,3,6-7H2,1-2H3

Standard InChI Key:  MIXRMCLYGDHZTO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
   -2.4708   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833   -1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -1.7042    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  5  1  0
 14  6  1  0
 12  4  1  0
  9  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA145873

   5-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: 9.46

CX LogP: 2.36

CX LogD: 0.33

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