1-(tert-butylamino)-3-(5,8-dihydronaphthalen-1-yloxy)propan-2-ol

ID: ALA3246767

PubChem CID: 11087015

Max Phase: Preclinical

Molecular Formula: C17H25NO2

Molecular Weight: 275.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)NCC(O)COc1cccc2c1CC=CC2

Standard InChI:  InChI=1S/C17H25NO2/c1-17(2,3)18-11-14(19)12-20-16-10-6-8-13-7-4-5-9-15(13)16/h4-6,8,10,14,18-19H,7,9,11-12H2,1-3H3

Standard InChI Key:  JDOKKQREDFLVNP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   13.5851  -10.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2961  -10.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3000  -11.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5950  -12.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8860  -11.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810  -12.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4699  -11.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4640  -10.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1690  -10.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8800  -10.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5791   -9.7063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2838   -9.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9945   -9.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6992   -9.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0005  -10.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4099   -9.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1146   -9.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8252   -9.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1086   -8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8172   -8.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  1 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 17 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3246767

   1-(Tert-butylamino)-3-(5,8-dihydronaphthyl)oxyl-2-propanol

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: 275.39

Molecular Weight (Monoisotopic): 275.1885

AlogP: 2.47

#Rotatable Bonds: 5

Polar Surface Area: 41.49

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.76

CX LogP: 2.97

CX LogD: 0.66

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -0.03

References

1. Condon ME, Cimarusti CM, Fox R, Narayanan VL, Reid J, Sundeen JE, Hauck FP..  (1978)  Nondepressant beta-adrenergic blocking agents. 1. Substituted 3-amino-1-(5,6,7,8-tetrahydro-1-naphthoxy)-2-propanols.,  21  (9): [PMID:31485] [10.1021/jm00207a014]

Source

Source(1):

• Scientific Literature