CAS 1860-67-9

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(1-phenoxypropan-2-ylamino)-1-(4-phenylmethoxyphenyl)propan-1-one

2.1.2 InChI

InChI=1S/C25H27NO3/c1-19(17-28-23-11-7-4-8-12-23)26-20(2)25(27)22-13-15-24(16-14-22)29-18-21-9-5-3-6-10-21/h3-16,19-20,26H,17-18H2,1-2H3

2.1.3 InChI Key

HFVZRDLXEWWXDI-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(COC1=CC=CC=C1)NC(C)C(=O)C2=CC=C(C=C2)OCC3=CC=CC=C3

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1860-67-9

2. 2-[(1-methyl-2-phenoxyethyl)amino]-1-[4-(phenylmethoxy)phenyl]-1-propanone

3. 1-propanone, 2-[(1-methyl-2-phenoxyethyl)amino]-1-[4-(phenylmethoxy)phenyl]-

4. Dtxsid60865753

5. 1-[4-(benzyloxy)phenyl]-2-[(1-phenoxypropan-2-yl)amino]propan-1-one

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₇NO₃
Molecular Weight	389.5 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	47.6
Heavy Atom Count	29
Formal Charge	0
Complexity	463
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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