1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S)-N,N-dimethyl-1-(3-phenylmethoxy-1,2-oxazol-5-yl)prop-2-en-1-amine

2.1.2 InChI

InChI=1S/C15H18N2O2/c1-4-13(17(2)3)14-10-15(16-19-14)18-11-12-8-6-5-7-9-12/h4-10,13H,1,11H2,2-3H3/t13-/m0/s1

2.1.3 InChI Key

NMTKAGBTRNHHDC-ZDUSSCGKSA-N

2.1.4 Canonical SMILES

CN(C)C(C=C)C1=CC(=NO1)OCC2=CC=CC=C2

2.1.5 Isomeric SMILES

CN(C)[C@@H](C=C)C1=CC(=NO1)OCC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl10157891

2. Ex-a1530

3. Hy-135888

4. Cs-0116048

5. [(1s)-1-[3-(benzyloxy)-1,2-oxazol-5-yl]prop-2-en-1-yl]dimethylamine

2.3 Create Date

2007-11-26

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₁₈N₂O₂
Molecular Weight	258.32 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	258.136827821 g/mol
Monoisotopic Mass	258.136827821 g/mol
Topological Polar Surface Area	38.5 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	277
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 951698-15-0