Benzyl-(5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-amine

ID: ALA358662

Cas Number: 52372-99-3

PubChem CID: 3016743

Max Phase: Preclinical

Molecular Formula: C18H21NO

Molecular Weight: 267.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc2c1CCCC2NCc1ccccc1

Standard InChI:  InChI=1S/C18H21NO/c1-20-18-12-6-9-15-16(18)10-5-11-17(15)19-13-14-7-3-2-4-8-14/h2-4,6-9,12,17,19H,5,10-11,13H2,1H3

Standard InChI Key:  PMBJEYQADJMZJF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -1.7708   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2583    0.9083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    1.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2875   -1.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    0.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    1.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167    0.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  4  1  0
  4  2  1  0
  5  1  2  0
  6  3  1  0
  7  5  1  0
  8  1  1  0
  9  2  2  0
 10  6  1  0
 11 13  2  0
 12  8  1  0
 13  5  1  0
 14 12  1  0
 15  7  1  0
 16 10  2  0
 17 10  1  0
 18 17  2  0
 19 16  1  0
 20 18  1  0
  4 14  1  0
 11  9  1  0
 20 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA358662

   1,2,3,4-Tetrahydro-5-methoxy-N-(phenylmethyl)-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: 267.37

Molecular Weight (Monoisotopic): 267.1623

AlogP: 3.86

#Rotatable Bonds: 4

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: 8.63

CX LogP: 4.09

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.91

Np Likeness Score: -0.43

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