1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide
C21H21ClN2O
85532-75-8 Copyright (C) 2024 ACS
 25 27  0  0  0  0  0  0  0  0999 V2000
    4.0010    7.7002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    6.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
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 10 12  2  0  0  0  0
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 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
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 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <cas.rn>
85532-75-8

> <cas.index.name>
3-Isoquinolinecarboxamide, 1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)-

> <molecular.formula>
C21H21ClN2O

> <molecular.weight>
352.86

> <boiling.point.predicted>
511.701±45.00 °C    Press: 760.00 Torr

> <density.predicted>
1.179±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
1.762±0.50    Most Basic Temp: 25 °C

$$$$
