1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1-oxo-1-phenylbutan-2-yl)oxyethyl-di(propan-2-yl)azanium;chloride

2.1.2 InChI

InChI=1S/C18H29NO2.ClH/c1-6-17(18(20)16-10-8-7-9-11-16)21-13-12-19(14(2)3)15(4)5;/h7-11,14-15,17H,6,12-13H2,1-5H3;1H

2.1.3 InChI Key

PDTNJULAMCAUDW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCC(C(=O)C1=CC=CC=C1)OCC[NH+](C(C)C)C(C)C.[Cl-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Rec 7-0518 Hydrochloride

2. 14549-32-7

3. 2-butyryl-beta-(n,n-diisopropyl)phenoxyethylamine, Hydrochloride

4. Butyrophenone, 2-(2-(diisopropylamino)ethoxy)-, Hydrochloride

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₃₀ClNO₂
Molecular Weight	327.9 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	9
Exact Mass	327.1965069 g/mol
Monoisotopic Mass	327.1965069 g/mol
Topological Polar Surface Area	30.7 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	288
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

Ketocaine Hydrochloride