Marvin  05171211402D          

 15 15  0  0  0  0            999 V2000
   21.3163   -9.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6018   -9.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6018  -10.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3163  -11.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0307  -10.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0307   -9.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3163   -8.6254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0307   -8.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3163  -11.9254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0307  -12.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7452   -9.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4597   -9.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1741   -9.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4597  -10.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8873  -11.1004    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <ID>
CHEBI:64629

> <NAME>
2-(4-iodo-2,5-dimethoxyphenyl)-1-methylethylamine

> <DEFINITION>
An organoiodine compound that is amphetamine bearing two methoxy substituents at positions 2 and 5 as well as an iodo substituent at position 4.

> <STAR>
3

> <SYNONYM>
4-Iodo-2,5-dimethoxyphenylisopropylamine; 4-DOI; 2,5-Dimethoxy-4-iodophenylisopropylamine; 2,5-Dimethoxy-4-iodoamphetamine; 1-(4-Iodo-2,5-dimethoxyphenyl)-2-aminopropane; 1-(2,5-Dimethoxy-4-iodophenyl)-2-aminopropane

> <IUPAC_NAME>
1-(4-iodo-2,5-dimethoxyphenyl)propan-2-amine

> <FORMULA>
C11H16INO2

> <MASS>
321.15470

> <MONOISOTOPIC_MASS>
321.02257

> <CHARGE>
0

> <SMILES>
COc1cc(CC(C)N)c(OC)cc1I

> <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

> <INCHIKEY>
BGMZUEKZENQUJY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
64584-34-5

> <REAXYS_REGISTRY_NUMBER>
2727017

> <CHEMIDPLUS>
64584-34-5

$$$$