Geometry & MOs

Info

ID:	35566
PubChem CID:	7980042
Reduced:	NC17H26 (1)
Stoich.:	AB17C26 (1)
Weight, g/mol:	243.1987
ΔH_f, kcal/mol:	21.44
Dipole, Da:	3.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.185039
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,3R)-2,3-dimethyl-N-[(E)-3-phenylprop-2-enyl]cyclohexan-1-amine

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H]([C@H]1C)[NH2+]C/C=C/C2=CC=CC=C2

DOS

IR

Vibrations