Geometry & MOs

Info

ID:	431311
PubChem CID:	135171382
Reduced:	ClO3N5C21H28 (1)
Stoich.:	AB3C5D21E28 (1)
Weight, g/mol:	253.27695
ΔH_f, kcal/mol:	-80.83
Dipole, Da:	3.98
IP(EA), eV:	-8.68(-0.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,3R)-N-butyl-3-heptan-2-ylcyclohexan-1-amine

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations