3DMET: B00133

Universal description

 
Entry B00133
Name Trimethylamine; (CH3)3N; N,N-Dimethylmethanamine
Formula C3H9N
Weight 59.0735
Canonical SMILES C[NH+](C)C
InChI 1/C3H9N/c1-4(2)3/h1-3H3/p+1
CASRN® 75-50-3
COMPOUND C00565
 

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) 0.167
SlogP -1.2393
LogS 0.53596
SMR 1.87347
TPSA (A2) 4.44
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) 81.875
ASA (A2) 237.182
VSA (A2) 107.062
Density 0.721979
Diameter 2
Dipole (debye) 0
Globularity 0.233031
Potential energy (kcal/mol) 7.50651
   angle bend energy 3.19787
   electrostatic energy 0
   non-bond energy 3.87736
   out-of-plane energy 0
   solvation energy -62.3752
   bond stretch-bend energy 0.0864305
   torsion energy 0.151224
   Van del Waals energy 3.87736

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry