Geometry & MOs

Info

ID:	88701
PubChem CID:	49956149
Reduced:	BrClN2O2C17H21 (1)
Stoich.:	ABC2D2E17F21 (1)
Weight, g/mol:	302.131654
ΔH_f, kcal/mol:	-44.8
Dipole, Da:	7.25
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754873
Charge, e:	-2

Chem-info

IUPAC name:

1-(1-ethylpyrrolidin-2-yl)-N-[(2-methylphenyl)methyl]methanamine;dichloride

Drug info:

PubChemData

Smile

CC(C)(CO)NCC1=C(C=CC(=C1)Br)OCC2=CN=CC=C2.[Cl-]

DOS

IR

Vibrations