Geometry & MOs

Info

ID:	431180
PubChem CID:	135171250
Reduced:	ClN4O4C17H19 (1)
Stoich.:	AB4C4D17E19 (1)
Weight, g/mol:	358.0906
ΔH_f, kcal/mol:	-99.82
Dipole, Da:	5.53
IP(EA), eV:	-8.77(-1.48)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3S)-3-N-ethyl-1-N-[(3-iodophenyl)methyl]cyclohexane-1,3-diamine

Drug info:

PubChemData

Smile

CC1=C(N=C(N=C1Cl)C(=O)O)N2CCC(CC2)OC3=CN=C(C=C3)OC

DOS

IR

Vibrations