(5-Methoxy-indan-1-yl)-methyl-amine

ID: ALA146707

Cas Number: 52372-93-7

PubChem CID: 431987

Max Phase: Preclinical

Molecular Formula: C11H15NO

Molecular Weight: 177.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC1CCc2cc(OC)ccc21

Standard InChI:  InChI=1S/C11H15NO/c1-12-11-6-3-8-7-9(13-2)4-5-10(8)11/h4-5,7,11-12H,3,6H2,1-2H3

Standard InChI Key:  XAPXNLVCUYGNLH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.5667   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6167   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875   -0.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4708   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -2.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875   -2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  2  0
  4  1  2  0
  5  2  1  0
  6  1  1  0
  7  6  1  0
  8  4  1  0
  9  5  1  0
 10  8  2  0
 11  8  1  0
 12  9  1  0
 13 11  1  0
  5  7  1  0
 10  3  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA146707

   5-Methoxy-N-methyl-2,3-Dihydro-1H-inden-1-amine

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: 1.90

#Rotatable Bonds: 2

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: 9.44

CX LogP: 1.92

CX LogD: -0.09

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.74

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]

Source

Source(1):

• Scientific Literature