937
  Mrv0541 02231215072D          

 15 15  0  0  1  0            999 V2000
    1.6500    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2935

> <DATABASE_NAME>
t3db

> <SMILES>
CCN(CC)C(C)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO/c1-4-14(5-2)11(3)13(15)12-9-7-6-8-10-12/h6-11H,4-5H2,1-3H3

> <INCHI_KEY>
XXEPPPIWZFICOJ-UHFFFAOYSA-N

> <FORMULA>
C13H19NO

> <MOLECULAR_WEIGHT>
205.2961

> <EXACT_MASS>
205.146664235

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.124410458659263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)-1-phenylpropan-1-one

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.7047719746666665

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.427207749681955

> <JCHEM_PKA_STRONGEST_BASIC>
7.441676162944761

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
63.880900000000025

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylpropion

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2935

> <NAME>
Diethylpropion

> <CAS>
90-84-6

> <SYNONYMS>
(+-)-Diethylpropion; (±)-diethylpropion; 1-phenyl-2-diethylamino-1-propanone; 2-(Diethylamino)-1-phenyl-1-propanone; 2-(Diethylamino)propiophenone; alpha-Benzoyltriethylamine; alpha-Diethylaminopropiophenone; Amfepramone; Amfepramonum; Anfepramona; Anorex; DEA No. 1610; Diethylcathinone; Diethylpropione; Dobesin; Frekentine; Linea; Moderatan; Neobes; Nobesine; Prefamone; Regenon; Tenuate; Tepanil; Tylinal

> <TYPES>
Organic Compound; Amine; Ester; Drug; Anorexigenic Agent; Appetite Depressant; Stimulant; Metabolite; Synthetic Compound

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