N-(4-phenylbutyl)indan-2-amine

ID: ALA4800530

PubChem CID: 103776446

Max Phase: Preclinical

Molecular Formula: C19H23N

Molecular Weight: 265.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(CCCCNC2Cc3ccccc3C2)cc1

Standard InChI:  InChI=1S/C19H23N/c1-2-8-16(9-3-1)10-6-7-13-20-19-14-17-11-4-5-12-18(17)15-19/h1-5,8-9,11-12,19-20H,6-7,10,13-15H2

Standard InChI Key:  LMIDDVCGMGMHLJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.9377  -16.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9365  -17.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6446  -17.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428  -16.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3519  -16.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3502  -17.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1311  -17.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6154  -16.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1338  -16.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326  -16.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8426  -16.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598  -16.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0698  -15.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8870  -15.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2970  -14.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1136  -14.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5235  -14.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1163  -13.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2948  -13.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8886  -14.1622    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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4800530

   N-(4-phenylbutyl)-2,3-dihydro-1H-inden-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: 265.40

Molecular Weight (Monoisotopic): 265.1830

AlogP: 3.77

#Rotatable Bonds: 6

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: 10.32

CX LogP: 4.82

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -0.16

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