Mrv1652306031608142D          

 18 17  0  0  0  0            999 V2000
   12.7796    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0651    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7783    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2072    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9217    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6362    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3506    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0651    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044432

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CCCCCCCCCCOCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C16H35NO/c1-16(2)12-9-7-5-3-4-6-8-10-14-18-15-11-13-17/h16H,3-15,17H2,1-2H3

> <INCHI_KEY>
CUFBDUDYFHCIOH-UHFFFAOYSA-N

> <FORMULA>
C16H35NO

> <MOLECULAR_WEIGHT>
257.462

> <EXACT_MASS>
257.271864751

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73238399086935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(11-methyldodecyl)oxy]propan-1-amine

> <ALOGPS_LOGP>
5.91

> <JCHEM_LOGP>
4.554992796333333

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.137507167558702

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
81.05789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(11-methyldodecyl)oxy]propan-1-amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-(isotridecyloxy)propylamine

> <CAS>
50977-10-1

$$$$