3DMET: B00214

Universal description

 
Entry B00214
Name 1,3-diaminopropane; trimethylenediamine; 1,3-propanediamine; propane-1,3-diamine
Formula C3H10N2
Weight 74.1254
Canonical SMILES NCCCN
InChI 1/C3H10N2/c4-2-1-3-5/h1-5H2
KEGG C00986
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 74.127
LogP(o/w) -1.1
SlogP -0.7061
LogS 0.82497
SMR 2.27258
TPSA (A2) 52.04
Number of rings 0
Number of atoms 15
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 5
Number of bonds 14
   Single bonds 14
   Rotatable single bonds 2
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 90.125
ASA (A2) 257.839
VSA (A2) 118.499
Density 0.822491
Diameter 4
Dipole (debye) 0.453421
Globularity 0.101673
Potential energy (kcal/mol) -7.81252
   angle bend energy 0.386915
   electrostatic energy -0.111494
   non-bond energy 3.55537
   out-of-plane energy 0
   solvation energy -10.5972
   bond stretch-bend energy -0.0104996
   torsion energy -12.0498
   Van del Waals energy 3.66687