Geometry & MOs

Info

ID:	35622
PubChem CID:	7980109
Reduced:	NO2C17H28 (1)
Stoich.:	AB2C17D28 (1)
Weight, g/mol:	277.204179
ΔH_f, kcal/mol:	-66.11
Dipole, Da:	4.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.133583
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,3S)-N-[(3,4-dimethoxyphenyl)methyl]-2,3-dimethylcyclohexan-1-amine

Drug info:

PubChemData

Smile

C[C@H]1CCC[C@@H]([C@H]1C)[NH2+]CC2=CC(=C(C=C2)OC)OC

DOS

IR

Vibrations