N-benzyl-1,2,3,4-tetrahydronaphthalen-2-amine

ID: ALA4744736

PubChem CID: 13472341

Max Phase: Preclinical

Molecular Formula: C17H19N

Molecular Weight: 237.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CNC2CCc3ccccc3C2)cc1

Standard InChI:  InChI=1S/C17H19N/c1-2-6-14(7-3-1)13-18-17-11-10-15-8-4-5-9-16(15)12-17/h1-9,17-18H,10-13H2

Standard InChI Key:  POWDQASDVQVZTG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   16.0494  -15.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0482  -16.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7563  -16.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7545  -14.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4631  -15.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4619  -16.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1681  -16.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8800  -16.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8812  -15.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1705  -14.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5899  -14.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.2966  -15.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0053  -14.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7076  -15.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4158  -14.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4182  -13.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7065  -13.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0012  -13.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744736

   N-benzyl-1,2,3,4-tetrahydronaphthalen-2-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 237.35

Molecular Weight (Monoisotopic): 237.1517

AlogP: 3.33

#Rotatable Bonds: 3

Polar Surface Area: 12.03

Molecular Species: BASE

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.77

CX LogP: 4.09

CX LogD: 1.78

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -0.58

References

1. Temme L,Bechthold E,Schreiber JA,Gawaskar S,Schepmann D,Robaa D,Sippl W,Seebohm G,Wünsch B.  (2020)  Negative allosteric modulators of the GluN2B NMDA receptor with phenylethylamine structure embedded in ring-expanded and ring-contracted scaffolds.,  190  [PMID:32070917] [10.1016/j.ejmech.2020.112138]

Source

Source(1):

• Scientific Literature