Geometry & MOs

Info

ID:	406994
PubChem CID:	135079086
Reduced:	NO5C18H21 (1)
Stoich.:	AB5C18D21 (1)
Weight, g/mol:	221.120449
ΔH_f, kcal/mol:	-183.23
Dipole, Da:	6.23
IP(EA), eV:	-8.48(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(2-methylphenyl)prop-2-ynyl]aniline

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)/C=C(/C=C/1\C2=C(C=CC(=C2)OC)N(C1=O)C)\O

DOS

IR

Vibrations