2-(4-Iodo-2,5-dimethoxy-phenyl)-1-methyl-ethylamine

ID: ALA1434583

Cas Number: 99665-04-0

PubChem CID: 6603801

Product Number: D609942, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H16INO2

Molecular Weight: 321.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C[C@H](C)N)c(OC)cc1I

Standard InChI:  InChI=1S/C11H16INO2/c1-7(13)4-8-5-11(15-3)9(12)6-10(8)14-2/h5-7H,4,13H2,1-3H3/t7-/m0/s1

Standard InChI Key:  BGMZUEKZENQUJY-ZETCQYMHSA-N

Molfile:  

     RDKit          2D

 15 15  0  0  1  0  0  0  0  0999 V2000
   -2.1913    1.2753    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624   -1.1997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    2.1003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -1.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7624    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    0.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -0.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -1.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2  6  1  0
  2 13  1  0
  3  7  1  0
  3 14  1  0
 12  4  1  1
  5  6  1  0
  5  9  2  0
  5 11  1  0
  6 10  2  0
  7  8  2  0
  7  9  1  0
  8 10  1  0
 11 12  1  0
 12 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1434583

   (+)-DOI

Molecule Features

Natural Product: Yes

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: 321.16

Molecular Weight (Monoisotopic): 321.0226

AlogP: 2.20

#Rotatable Bonds: 4

Polar Surface Area: 44.48

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.90

CX LogP: 2.42

CX LogD: 0.02

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.86

Np Likeness Score: -0.04

References

1. Glennon RA..  (1987)  Central serotonin receptors as targets for drug research.,  30  (1): [PMID:3543362] [10.1021/jm00384a001]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays