Heptyl-(6-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-amine

ID: ALA149020

Cas Number: 52373-12-3

PubChem CID: 49913

Max Phase: Preclinical

Molecular Formula: C18H29NO

Molecular Weight: 275.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCNC1CCCc2cc(OC)ccc21

Standard InChI:  InChI=1S/C18H29NO/c1-3-4-5-6-7-13-19-18-10-8-9-15-14-16(20-2)11-12-17(15)18/h11-12,14,18-19H,3-10,13H2,1-2H3

Standard InChI Key:  PKIDTLMQYNIGIE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  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
   -1.9458   -0.8125    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
   -1.4208   -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
   -4.0333   -1.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1667    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6875    1.3208    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  2  1  0
 10  6  1  0
 11 12  1  0
 12  5  1  0
 13  7  1  0
 14 10  1  0
 15 13  1  0
 16 17  1  0
 17 19  1  0
 18 15  1  0
 19 18  1  0
 20 16  1  0
 11  9  1  0
  4  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA149020

   N-Heptyl-1,2,3,4-tetrahydro-6-methoxy-1-naphthalenamine

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: 275.44

Molecular Weight (Monoisotopic): 275.2249

AlogP: 4.63

#Rotatable Bonds: 8

Polar Surface Area: 21.26

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.78

CX LogP: 5.02

CX LogD: 2.70

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: -0.06

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