Mrv1572004221606242D          

 18 17  0  0  1  0            999 V2000
    0.8406    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1261    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5884    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5586    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1261   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  2  0  0  0  0
  9 14  1  1  0  0  0
 15  3  1  0  0  0  0
 15 12  1  0  0  0  0
 16  4  1  0  0  0  0
 16 13  1  0  0  0  0
  9 18  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM020108

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@@](C)(N)CC1=C(OC)C=C(CC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO2.ClH/c1-5-10-7-13(16-4)11(6-9(2)14)8-12(10)15-3;/h7-9H,5-6,14H2,1-4H3;1H/t9-;/m0./s1

> <INCHI_KEY>
NFWFNZNUXAZEQG-FVGYRXGTSA-N

> <FORMULA>
C13H22ClNO2

> <MOLECULAR_WEIGHT>
259.77

> <EXACT_MASS>
259.1339067

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
25.962869128203838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine hydrochloride

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.446898004666666

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.93499400616065

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
66.2738

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-(4-ethyl-2,5-dimethoxyphenyl)propan-2-amine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-2,5-Dimethoxy-4-ethylamphetamine hydrochloride

> <CAS>
50505-91-4

$$$$