6-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylamine

ID: ALA347740

Cas Number: 52373-02-1

PubChem CID: 38250

Product Number: M349531, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H15NO

Molecular Weight: 177.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)CCCC2N

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

Standard InChI Key:  NWDPZDVSZWOAFS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -2.0958   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6125   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750    0.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -0.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -1.5917    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  7  2  0
  7  3  1  0
  8  5  1  0
  9  2  1  0
 10  6  1  0
 11 12  1  0
 12  5  1  0
 13 10  1  0
 11  9  1  0
  6  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA347740

   6-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

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: 2.03

#Rotatable Bonds: 1

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.54

CX LogP: 1.93

CX LogD: -0.16

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.71

Np Likeness Score: 0.37

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]

2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Small Polar Library,  [10.6019/CHEMBL4513160]

3. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

Source

Source(3):

• Scientific Literature
• Gates Library compound collection
• CO-ADD antimicrobial screening data