3DMET: B00125

Universal description

 
Entry B00125
Name Dimethylamine; (CH3)2NH
Formula C2H7N
Weight 45.0578
Canonical SMILES C[NH2+]C
InChI 1/C2H7N/c1-3-2/h3H,1-2H3/p+1
CASRN® 124-40-3
COMPOUND C00543
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 1
Weight 46.093
LogP(o/w) -0.101
SlogP -1.1906
LogS 0.66691
SMR 1.37734
TPSA (A2) 16.61
Number of rings 0
Number of atoms 11
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 1
   Aromatic atoms 0
    Heavy atoms 3
Number of bonds 10
   Single bonds 10
   Rotatable single bonds 0
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 61.5
ASA (A2) 209.153
VSA (A2) 87.9359
Density 0.733089
Diameter 2
Dipole (debye) 0
Globularity 0.171247
Potential energy (kcal/mol) 4.60563
   angle bend energy 2.03705
   electrostatic energy 0
   non-bond energy 1.12115
   out-of-plane energy 0
   solvation energy -69.5112
   bond stretch-bend energy -0.0169581
   torsion energy 0.0268121
   Van del Waals energy 1.12115

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry