Geometry & MOs

Info

ID:	426495
PubChem CID:	135144443
Reduced:	ClN4C22H31 (1)
Stoich.:	AB4C22D31 (1)
Weight, g/mol:	384.09496
ΔH_f, kcal/mol:	33.83
Dipole, Da:	2.55
IP(EA), eV:	-8.22(0.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(4-bromoanilino)methyl]-4-(4-methylpiperazin-1-yl)benzonitrile

Drug info:

PubChemData

Smile

CN(C)CCC(C1=CC=CC(=C1)CN2CCN(CC2)C3=CC=C(C=C3)Cl)N

DOS

IR

Vibrations