3DMET: B01040

Universal description

 
Entry B01040
Name Isopropylamine; 2-Aminopropane; Monoisopropylamine; 2-Propanamine
Formula C3H9N
Weight 59.0735
Canonical SMILES CC(C)[NH3+]
InChI 1/C3H9N/c1-3(2)4/h3H,4H2,1-2H3/p+1
CASRN® 75-31-0
COMPOUND C06748
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 60.12
LogP(o/w) 0.177
SlogP -0.3633
LogS 0.08807
SMR 1.80241
TPSA (A2) 27.64
Number of rings 0
Number of atoms 14
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 4
Number of bonds 13
   Single bonds 13
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 76.75
ASA (A2) 235.346
VSA (A2) 106.986
Density 0.770189
Diameter 2
Dipole (debye) 0
Globularity 0.260223
Potential energy (kcal/mol) 4.25289
   angle bend energy 0.847407
   electrostatic energy 1.42109e-14
   non-bond energy 2.52774
   out-of-plane energy 0
   solvation energy -74.2182
   bond stretch-bend energy 0.0686427
   torsion energy -2.78221
   Van del Waals energy 2.52774

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry