Ethyl-(6-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-amine

ID: ALA346170

Cas Number: 52373-03-2

PubChem CID: 3016744

Max Phase: Preclinical

Molecular Formula: C13H19NO

Molecular Weight: 205.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC1CCCc2cc(OC)ccc21

Standard InChI:  InChI=1S/C13H19NO/c1-3-14-13-6-4-5-10-9-11(15-2)7-8-12(10)13/h7-9,13-14H,3-6H2,1-2H3

Standard InChI Key:  OPXDGBRTYJZRGH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.0958   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.6917    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
   -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
   -3.1333   -0.6917    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
   -3.1333   -0.0917    0.0000 C   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
   -3.6500   -0.9917    0.0000 O   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
   -1.0458   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    0.8208    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
 15 13  1  0
 11  9  1  0
  4  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA346170

   N-Ethyl-1,2,3,4-tetrahydro-6-methoxy-1-naphthalenamine

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: 205.30

Molecular Weight (Monoisotopic): 205.1467

AlogP: 2.68

#Rotatable Bonds: 3

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: 9.60

CX LogP: 2.72

CX LogD: 0.56

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.82

Np Likeness Score: 0.08

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]

2. 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