Mrv1652306232000432D          

 10 10  0  0  0  0            999 V2000
   -2.0087   -1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7231   -0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4377   -2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7232   -2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0087   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1522   -2.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2942   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -1.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -0.7820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4435

> <DATABASE_NAME>
t3db

> <SMILES>
NCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

> <INCHI_KEY>
DZGWFCGJZKJUFP-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.179

> <EXACT_MASS>
137.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.332804080654203

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-aminoethyl)phenol

> <ALOGPS_LOGP>
-0.14

> <JCHEM_LOGP>
0.6797131598312175

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.410817992116419

> <JCHEM_PKA_STRONGEST_BASIC>
9.663317955732815

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
41.267300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tyramine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4435

> <NAME>
Tyramine

> <CAS>
51-67-2

> <SYNONYMS>
2-(4'-Hydroxyphenyl)ethylamine; 2-(4-Hydroxyphenyl)ethylamine; 2-(p-Hydroxyphenyl)ethylamine; 4- (2-Aminoethyl)-Phenol; 4-(2-Aminoethyl)-Phenol; 4-(2-Aminoethyl)-phenol(thyramin); 4-(2-Aminoethyl)phenol; 4-Hydroxy-b-phenylethylamine; 4-Hydroxy-Benzeneethanamine; 4-Hydroxy-beta-phenylethylamine; 4-Hydroxyphenethylamine; 4-Hydroxyphenylethylamine; a-(4-Hydroxyphenyl)-b-aminoethane; alpha-(4-Hydroxyphenyl)-beta-aminoethane; alpha.-(4-Hydroxyphenyl)-beta-aminoethane; b-(4-Hydroxyphenyl)ethylamine; beta-(4-Hydroxyphenyl)ethylamine; p-(2-Aminoethyl)-Phenol; p-(2-Aminoethyl)phenol; P-beta-Aminoethylphenol; P-Hydroxy-b-phenethylamine; P-Hydroxy-b-phenylethylamine; P-Hydroxy-beta-phenethylamine; P-Hydroxy-beta-phenylethylamine; P-Hydroxyphenethylamine; P-Hydroxyphenylethylamine; P-Tyramine; Systogene; Tenosin-wirkstoff; Tocosine; Tyramin; Tyramine base; Tyrosamine; Uteramine

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Animal Toxin; Natural Compound

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