Mrv1572004221603492D          

  6  5  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -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
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    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  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM012068

> <DATABASE_NAME>
chemdb

> <SMILES>
COCC(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3

> <INCHI_KEY>
NXMXETCTWNXSFG-UHFFFAOYSA-N

> <FORMULA>
C4H11NO

> <MOLECULAR_WEIGHT>
89.138

> <EXACT_MASS>
89.084063978

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
10.559824325030494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methoxypropan-2-amine

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.25585934900000024

> <ALOGPS_LOGS>
0.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.685022313211663

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
25.3811

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methoxypropan-2-amine

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-Propanamine, 1-methoxy-

> <CAS>
37143-54-7

> <SYNONYMS>
1-Methoxy-2-propylamine; 1-methoxy-2-propylamine; 1-methoxypropan-2-amine

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