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

ID: ALA4745317

PubChem CID: 435861

Max Phase: Preclinical

Molecular Formula: C18H21N

Molecular Weight: 251.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CCNC2CCc3ccccc3C2)cc1

Standard InChI:  InChI=1S/C18H21N/c1-2-6-15(7-3-1)12-13-19-18-11-10-16-8-4-5-9-17(16)14-18/h1-9,18-19H,10-14H2

Standard InChI Key:  XHFCBMUSCBBMJR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   16.3713  -21.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3702  -21.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0782  -22.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0764  -20.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7850  -21.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7839  -21.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4901  -22.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2019  -21.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2031  -21.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4924  -20.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9118  -20.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6185  -21.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3272  -20.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0339  -21.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0305  -21.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364  -22.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4461  -21.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4455  -21.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7390  -20.6507    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  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4745317

   N-(2-phenylethyl)-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: 251.37

Molecular Weight (Monoisotopic): 251.1674

AlogP: 3.38

#Rotatable Bonds: 4

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: 10.46

CX LogP: 4.38

CX LogD: 1.53

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -0.49

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