Doxepin
C19H21NO
1668-19-5 Copyright (C) 2024 ACS
 21 23  0  0  0  0  0  0  0  0999 V2000
    5.2066    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403    4.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8739    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    4.5384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5414    5.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2077    2.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    4.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9880    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6005    5.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4597    2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9433    6.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363    2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8023    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    3.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8143    7.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3427    7.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <cas.rn>
1668-19-5

> <cas.index.name>
1-Propanamine, 3-dibenz[b,e]oxepin-11(6H)-ylidene-N,N-dimethyl-

> <molecular.formula>
C19H21NO

> <molecular.weight>
279.38

> <melting.point.experimental>
<25 °C

> <boiling.point.experimental>
154-157 °C    Press: 0.03 Torr

> <density.predicted>
1.123±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.402±0.28    Most Basic Temp: 25 °C

$$$$
