Geometry & MOs

Info

ID:	136852
PubChem CID:	52112116
Reduced:	N4C25H25 (1)
Stoich.:	A4B25C25 (1)
Weight, g/mol:	384.195011
ΔH_f, kcal/mol:	99.16
Dipole, Da:	3.16
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.079977
Charge, e:	0

Chem-info

IUPAC name:

2-N-[(4-methoxyphenyl)methyl]-4-N-[(1S)-1-phenylethyl]quinazoline-2,4-diamine

Drug info:

PubChemData

Smile

C[C@@H](C1=CC=CC=C1)NC2=[NH+]C(=NC3=CC=CC=C32)N4CCC5=CC=CC=C5C4

DOS

IR

Vibrations