Mrv1572004221605042D          

 10  9  0  0  0  0            999 V2000
   -0.5557    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -1.5583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -1.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557   -0.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5557    1.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8768    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  1  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018689

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CNCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N.ClH/c1-9-7-8-5-3-2-4-6-8;/h2-6,9H,7H2,1H3;1H

> <INCHI_KEY>
CBSOFSBFHDQRLV-UHFFFAOYSA-N

> <FORMULA>
C8H12ClN

> <MOLECULAR_WEIGHT>
157.64

> <EXACT_MASS>
157.0658271

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.425183913810539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzyl(methyl)amine hydrochloride

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.5315946456666667

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.406903553887064

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
39.306

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methylbenzylamine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Methylbenzylamine hydrochloride

> <CAS>
13426-94-3

$$$$