Mrv1572004191603172D          

 17 17  0  0  0  0            999 V2000
   -0.2822   -0.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    2.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3461    2.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    1.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726    0.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  ISO  5  13   2  14   2  15   2  16   2  17   2
M  END
> <DATABASE_ID>
CHEM011545

> <DATABASE_NAME>
chemdb

> <SMILES>
[2H]C([2H])([2H])C1(CN)CC(N)CC(C)(C)C1([2H])[2H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N2/c1-9(2)4-8(12)5-10(3,6-9)7-11/h8H,4-7,11-12H2,1-3H3/i3D3,6D2

> <INCHI_KEY>
RNLHGQLZWXBQNY-SBRIIUNQSA-N

> <FORMULA>
C10H22N2

> <MOLECULAR_WEIGHT>
175.331

> <EXACT_MASS>
175.209682446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
21.261296325761485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(aminomethyl)-3-(²H₃)methyl-5,5-dimethyl(4,4-²H₂)cyclohexan-1-amine

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.9602911456666667

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.53829382006684

> <JCHEM_POLAR_SURFACE_AREA>
52.04

> <JCHEM_REFRACTIVITY>
52.4126

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(aminomethyl)-3-(²H₃)methyl-5,5-dimethyl(4,4-²H₂)cyclohexan-1-amine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isophorone Diamine

> <CAS>
2855-13-2

> <SYNONYMS>
Cyclohexylamine, 3-aminomethyl-3,5,5-trimethyl-

$$$$