Isopropyl-(5-methoxy-indan-1-yl)-amine

ID: ALA145874

Cas Number: 52372-94-8

PubChem CID: 3016739

Max Phase: Preclinical

Molecular Formula: C13H19NO

Molecular Weight: 205.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)CCC2NC(C)C

Standard InChI:  InChI=1S/C13H19NO/c1-9(2)14-13-7-4-10-8-11(15-3)5-6-12(10)13/h5-6,8-9,13-14H,4,7H2,1-3H3

Standard InChI Key:  XWRFGUJJTUYOPT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.7417   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2542   -2.9917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -3.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -4.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042   -3.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7792   -2.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -4.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -5.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3000   -2.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7750   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  3  1  0
  5  1  2  0
  6  2  2  0
  7  2  1  0
  8  3  1  0
  9 10  2  0
 10  5  1  0
 11  4  1  0
 12  9  1  0
 13 12  1  0
 14 11  1  0
 15 11  1  0
  8  7  1  0
  6  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA145874

   2,3-Dihydro-5-methoxy-N-(1-methylethyl)-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: 205.30

Molecular Weight (Monoisotopic): 205.1467

AlogP: 2.68

#Rotatable Bonds: 3

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: 9.61

CX LogP: 2.69

CX LogD: 0.52

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.82

Np Likeness Score: -0.13

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