5-Methoxy-indan-1-ylamine

ID: ALA149090

Cas Number: 52372-95-9

PubChem CID: 3016740

Max Phase: Preclinical

Molecular Formula: C10H13NO

Molecular Weight: 163.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)CCC2N

Standard InChI:  InChI=1S/C10H13NO/c1-12-8-3-4-9-7(6-8)2-5-10(9)11/h3-4,6,10H,2,5,11H2,1H3

Standard InChI Key:  BIYHMCGHGLLTIN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    6.8042   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8042   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875   -3.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875   -4.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3292   -3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8542   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8542   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -4.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667   -3.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3250   -2.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -4.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -5.3417    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  8  2  0
 10  5  1  0
 11  8  1  0
 12 11  1  0
  5  7  1  0
  9  3  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA149090

   5-methoxy-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: 163.22

Molecular Weight (Monoisotopic): 163.0997

AlogP: 1.64

#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: 9.53

CX LogP: 1.49

CX LogD: -0.60

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.68

Np Likeness Score: 0.64

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