5-Methylamino-5,6,7,8-tetrahydro-naphthalen-2-ol

ID: ALA148978

Cas Number: 52373-05-4

PubChem CID: 3016746

Max Phase: Preclinical

Molecular Formula: C11H15NO

Molecular Weight: 177.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC1CCCc2cc(O)ccc21

Standard InChI:  InChI=1S/C11H15NO/c1-12-11-4-2-3-8-7-9(13)5-6-10(8)11/h5-7,11-13H,2-4H2,1H3

Standard InChI Key:  ZJLGYEWTHPWWKB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -2.4708    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4708   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9875   -0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458    0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9500    1.0083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -0.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  2  0
  4  2  2  0
  5  1  1  0
  6  8  2  0
  7  5  1  0
  8  3  1  0
  9  6  1  0
 10  2  1  0
 11 12  1  0
 12  5  1  0
 13  7  1  0
 11 10  1  0
  6  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA148978

   5,6,7,8-Tetrahydro-5-(methylamino)-2-naphthalenol

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: 177.25

Molecular Weight (Monoisotopic): 177.1154

AlogP: 1.99

#Rotatable Bonds: 1

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.88

CX Basic pKa: 9.23

CX LogP: 1.56

CX LogD: 0.14

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: 0.85

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