Geometry & MOs

Info

ID:	136848
PubChem CID:	52111474
Reduced:	N5C20H24 (1)
Stoich.:	A5B20C24 (1)
Weight, g/mol:	400.189926
ΔH_f, kcal/mol:	106.28
Dipole, Da:	3.61
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752078
Charge, e:	0

Chem-info

IUPAC name:

2-N-(3,5-dimethoxyphenyl)-4-N-[(1S)-1-phenylethyl]quinazoline-2,4-diamine

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)NC2=NC3=CC=CC=C3C(=N2)N4CC[NH+](CC4)C

DOS

IR

Vibrations