Mrv1652303192001423D          

 10 10  0  0  0  0            999 V2000
    3.7684   -0.4643    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636   -1.4148    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7706    0.8986   -0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -1.2539   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3920    1.0272   -0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8866    0.1307   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4927    0.4944    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -0.3302    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430   -0.0415   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9019    0.6916    0.7453 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000539

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=CC=C(CCN)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c1-8-2-4-9(5-3-8)6-7-10/h2-5H,6-7,10H2,1H3

> <INCHI_KEY>
VKJXAQYPOTYDLO-UHFFFAOYSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.21

> <EXACT_MASS>
135.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.537360362720857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-methylphenyl)ethan-1-amine

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.9010968463333329

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.813351807493081

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
44.327600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzeneethanamine, 4-methyl-

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000539

> <GENERIC_NAME>
4-Methylphenethylamine

$$$$