1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,N-dimethyl-3-[(2R,5R)-5-phenyl-2-propan-2-yl-1,3-oxazolidin-3-yl]propan-1-amine

2.1.2 InChI

InChI=1S/C17H28N2O/c1-14(2)17-19(12-8-11-18(3)4)13-16(20-17)15-9-6-5-7-10-15/h5-7,9-10,14,16-17H,8,11-13H2,1-4H3/t16-,17+/m0/s1

2.1.3 InChI Key

PBFNXZXJUZGFQH-DLBZAZTESA-N

2.1.4 Canonical SMILES

CC(C)C1N(CC(O1)C2=CC=CC=C2)CCCN(C)C

2.1.5 Isomeric SMILES

CC(C)[C@@H]1N(C[C@H](O1)C2=CC=CC=C2)CCCN(C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Zinc2090580

2.3 Create Date

2005-07-12

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₈N₂O
Molecular Weight	276.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	276.220163521 g/mol
Monoisotopic Mass	276.220163521 g/mol
Topological Polar Surface Area	15.7 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	274
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

N,N-Dimethyl-3-[(2R,5R)-5-phenyl-2-propan-2-yl-1,3-oxazolidin-3-yl]propan-1-amine