CAS 3371-33-3

1 2D Structure

CAS 3371-33-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide

2.1.2 InChI

InChI=1S/C17H19NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,18-21H,6,10H2,1H3;1H

2.1.3 InChI Key

JDHLKARRBHHTQB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CC1=CC=C(C=C1)O)NCC(=O)C2=CC(=CC(=C2)O)O.Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3371-33-3

2. Einecs 222-148-7

3. 1-(3,5-dihydroxyphenyl)-2-((2-(4-hydroxyphenyl)-1-methylethyl)amino)ethan-1-one Hydrobromide

4. 1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide

5. Dtxsid60955325

6. Zb1800

7. 1-(3,5-dihydroxyphenyl)-2-(2-(4-hydroxyphenyl)-1-methylethylamino)ethan-1-one Hbr

8. 1-(3,5-dihydroxyphenyl)-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethan-1-one--hydrogen Bromide (1/1)

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₀BrNO₄
Molecular Weight	382.2 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	89.8
Heavy Atom Count	23
Formal Charge	0
Complexity	345
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

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