1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(5-bromo-7-ethyl-1-benzofuran-2-yl)-2-(tert-butylamino)ethanol;hydrochloride

2.1.2 InChI

InChI=1S/C16H22BrNO2.ClH/c1-5-10-6-12(17)7-11-8-14(20-15(10)11)13(9-19)18-16(2,3)4;/h6-8,13,18-19H,5,9H2,1-4H3;1H

2.1.3 InChI Key

ORIJOOGJWGHXNK-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC1=C2C(=CC(=C1)Br)C=C(O2)C(CO)NC(C)(C)C.Cl

2.1.5 Isomeric SMILES

CCC1=C2C(=CC(=C1)Br)C=C(O2)C(CO)NC(C)(C)C.Cl

2.2 Create Date

2007-02-07

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₃BrClNO₂
Molecular Weight	376.7 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	375.06007 g/mol
Monoisotopic Mass	375.06007 g/mol
Topological Polar Surface Area	45.4 A^2
Heavy Atom Count	21
Formal Charge	0
Complexity	318
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

N-(2-Bromo-4-(2-Pyridyl)Phenyl)Acetamide