3DMET: B01040

Universal description

 
Entry B01040
Name isopropylamine; 2-aminopropane; monoisopropylamine; 2-propanamine
Formula C3H9N
Weight 59.1108
Canonical SMILES CC(C)N
InChI 1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
KEGG C06748
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 59.112
LogP(o/w) 0.177
SlogP 0.3535
LogS 0.06368
SMR 1.93234
TPSA (A2) 26.02
Number of rings 0
Number of atoms 13
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 4
Number of bonds 12
   Single bonds 12
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 78.875
ASA (A2) 232.463
VSA (A2) 104.376
Density 0.749439
Diameter 2
Dipole (debye) 0.394675
Globularity 0.328702
Potential energy (kcal/mol) -5.64335
   angle bend energy 0.394077
   electrostatic energy 5.32907e-15
   non-bond energy 3.56488
   out-of-plane energy 0
   solvation energy -4.48102
   bond stretch-bend energy 0.0486329
   torsion energy -9.90549
   Van del Waals energy 3.56488