Mrv1533004261514242D          

  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
    2.0625   -0.7145    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
    0.0000    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  CHG  1   6   1
M  END
> <DATABASE_ID>
CHEM006192

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC[NH3+]

> <INCHI_IDENTIFIER>
InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3/p+1

> <INCHI_KEY>
BMFVGAAISNGQNM-UHFFFAOYSA-O

> <FORMULA>
C5H14N

> <MOLECULAR_WEIGHT>
88.173

> <EXACT_MASS>
88.112075875

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
11.82325252428104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbutan-1-aminium

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
0.9854592456666668

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.197921646417091

> <JCHEM_POLAR_SURFACE_AREA>
27.64

> <JCHEM_REFRACTIVITY>
39.6338

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbutan-1-aminium

> <JCHEM_VEBER_RULE>
1

> <NAME>
ISOPENTYLAMINE

> <CAS>
107-85-7

> <SYNONYMS>
3-Methyl-1-butylamine

$$$$