3DMET: B00214

Universal description

 
Entry B00214
Name 1,3-Diaminopropane; Trimethylenediamine; 1,3-Propanediamine; Propane-1,3-diamine
Formula C3H10N2
Weight 74.0844
Canonical SMILES [NH3+]CCC[NH3+]
InChI 1/C3H10N2/c4-2-1-3-5/h1-5H2/p+2
CASRN® 109-76-2
COMPOUND C00986
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 2
Weight 76.143
LogP(o/w) -1.1
SlogP -2.1397
LogS 0.87375
SMR 2.01272
TPSA (A2) 55.28
Number of rings 0
Number of atoms 17
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 2
   Aromatic atoms 0
    Heavy atoms 5
Number of bonds 16
   Single bonds 16
   Rotatable single bonds 2
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 91.5
ASA (A2) 265.879
VSA (A2) 123.537
Density 0.810131
Diameter 4
Dipole (debye) 0
Globularity 0.0937284
Potential energy (kcal/mol) 17.7233
   angle bend energy 1.90291
   electrostatic energy 10.3013
   non-bond energy 12.591
   out-of-plane energy 0
   solvation energy -223.915
   bond stretch-bend energy 0.064886
   torsion energy -2.81457
   Van del Waals energy 2.28978

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry