3DMET: B00133

Universal description

 
Entry B00133
Name trimethylamine; (CH3)3N; N,N-dimethylmethanamine
Formula C3H9N
Weight 59.1108
Canonical SMILES CN(C)C
InChI 1/C3H9N/c1-4(2)3/h1-3H3
KEGG C00565
 

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) 0.167
SlogP 0.1778
LogS 0.51157
SMR 1.9611
TPSA (A2) 3.24
Number of rings 0
Number of atoms 13
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   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) 79.75
ASA (A2) 232.647
VSA (A2) 104.522
Density 0.741216
Diameter 2
Dipole (debye) 0.375135
Globularity 0.239007
Potential energy (kcal/mol) 7.36876
   angle bend energy 1.18304
   electrostatic energy 0
   non-bond energy 5.73983
   out-of-plane energy 0
   solvation energy -2.16869
   bond stretch-bend energy 0.248726
   torsion energy 0.0289804
   Van del Waals energy 5.73983