3DMET: B00498

Universal description

 
Entry B00498
Name 2-methylpropanamine; 2-methyl-1-propanamine; 2-methylpropan-1-amine; isobutylamine
Formula C4H11N
Weight 73.1376
Canonical SMILES CC(C)CN
InChI 1/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3
KEGG C02787
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 73.139
LogP(o/w) 0.687
SlogP 0.6011
LogS -0.01265
SMR 2.38924
TPSA (A2) 26.02
Number of rings 0
Number of atoms 16
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 5
Number of bonds 15
   Single bonds 15
   Rotatable single bonds 1
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 95.75
ASA (A2) 258.934
VSA (A2) 124.711
Density 0.763854
Diameter 3
Dipole (debye) 0.39633
Globularity 0.190701
Potential energy (kcal/mol) -1.04714
   angle bend energy 0.931901
   electrostatic energy -8.88178e-16
   non-bond energy 5.2115
   out-of-plane energy 0
   solvation energy -4.5388
   bond stretch-bend energy 0.0384195
   torsion energy -7.84825
   Van del Waals energy 5.2115