Geometry & MOs

Info

ID:	189710
PubChem CID:	77893540
Reduced:	O7N8C48H58 (1)
Stoich.:	A7B8C48D58 (1)
Weight, g/mol:	195.081477
ΔH_f, kcal/mol:	-229.95
Dipole, Da:	11.95
IP(EA), eV:	-8.75(-1.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[(3-chlorophenyl)methyl]but-2-en-1-amine

Drug info:

PubChemData

Smile

CC1CC(N(C1)C(=O)C(C2CCOCC2)NC(=O)OC)C3=NC=C(N3)C4=CC=C(C=C4)C5=CC6=C(C=C5)C=C(C=C6)C7=CN=C(N7)C8CC(CN8C(=O)C(C(C)C)NC(=O)OC)C

DOS

IR

Vibrations