Mrv1572004221606152D          

 11  9  0  0  0  0            999 V2000
    0.7145   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.4850    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4325    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019932

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CC(C)N(CCCl)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H18ClN.ClH/c1-7(2)10(6-5-9)8(3)4;/h7-8H,5-6H2,1-4H3;1H

> <INCHI_KEY>
IUSXYVRFJVAVOB-UHFFFAOYSA-N

> <FORMULA>
C8H19Cl2N

> <MOLECULAR_WEIGHT>
200.15

> <EXACT_MASS>
199.089455

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.157459607464652

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-chloroethyl)bis(propan-2-yl)amine hydrochloride

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.401425268333333

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.030962390066742

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
47.6662

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-chloroethyl)diisopropylamine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-(2-chloroethyl)-N-(propan-2-yl)propan-2-amine hydrochloride

> <CAS>
4261-68-1

$$$$