Mrv1652305271900102D          

  6  5  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4841

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

> <INCHI_KEY>
UEEJHVSXFDXPFK-UHFFFAOYSA-N

> <FORMULA>
C4H11NO

> <MOLECULAR_WEIGHT>
89.1362

> <EXACT_MASS>
89.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.496441263044256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)ethan-1-ol

> <ALOGPS_LOGP>
-0.46

> <JCHEM_LOGP>
-0.4999325463333331

> <ALOGPS_LOGS>
1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.594407934501302

> <JCHEM_PKA_STRONGEST_BASIC>
9.028747302274892

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
26.280399999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethylaminoethanol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4841

> <NAME>
Dimethylethanolamine

> <CAS>
108-01-0

> <SYNONYMS>
(2-Hydroxyethyl)dimethylamine; (CH3)2NCH2CH2OH; (dimethylamino)ethanol; 2-(Dimethylamino) ethanol; 2-(Dimethylamino)-1-ethanol; 2-(Dimethylamino)-Ethanol; 2-(Dimethylamino)ethanol; 2-(N,N-Dimethylamino)ethanol; 2-Dimethylamino; 2-Dimethylamino-Ethanol; 2-DIMETHYLAMINOETHANOL; 2-Dimethylaminoethanol; 2-Dwumetyloaminoetanolu; Amietol M 21; beta -(dimethylamino)ethanol; beta -(dimethylamino)ethyl alcohol; beta -dimethylaminoethyl alcohol; beta -hydroxyethyldimethylamine; beta-Dimethylaminoethyl alcohol; beta-Hydroxyethyldimethylamine; Bimanol; Dabco dmea; Deanol; Demanol; Demanyl; Dimethyl(2-hydroxyethyl)amine; Dimethyl(hydroxyethyl)amine; Dimethylaethanolamin; Dimethylaminoaethanol; Dimethylaminoethanol; Dimethylethanoiamine; Dimethylmonoethanolamine; DMAE; DMEA; Kalpur p; Liparon; N, N-Dimethyl(2-hydroxyethyl)amine; N, N-Dimethyl-N-(2-hydroxyethyl)amine; N, N-Dimethyl-N-(beta -hydroxyethyl)amine; N,N'-Dimethylethanolamine; N,N-Dimethyl(2-hydroxyethyl)amine; N,N-Dimethyl-2-aminoethanol; N,N-Dimethyl-2-hydroxyethylamine; N,N-Dimethyl-beta -hydroxyethylamine; N,N-Dimethyl-N-(2-hydroxyethyl)amine; N,N-Dimethyl-N-(beta -hydroxyethyl)amine; N,N-Dimethyl-N-(beta-hydroxyethyl)amine; N,N-Dimethyl-N-ethanolamine; N,N-Dimethylaminoethanol; N,N-Dimethylaminoethanol (dmae); N,N-Dimethylethanolamine; N-(2-Hydroxyethyl)dimethylamine; N-(Dimethylamino)ethanol; N-Benzyloxycarbonyl-L-tyrosine; N-CBZ-L-tyrosine; N-Dimethylaminoethanol; Norcholine; Phosphatidyl-N-dimethylethanolamine; Propamine a; Tegoamin dmea; Texacat dme; Tonibral; Toyocat -dma; Varesal

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

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