1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexanedioic acid;(2S)-1-phenylpropan-2-amine

2.1.2 InChI

InChI=1S/C9H13N.C6H10O4/c1-8(10)7-9-5-3-2-4-6-9;7-5(8)3-1-2-4-6(9)10/h2-6,8H,7,10H2,1H3;1-4H2,(H,7,8)(H,9,10)/t8-;/m0./s1

2.1.3 InChI Key

OFCJKOOVFDGTLY-QRPNPIFTSA-N

2.1.4 Canonical SMILES

CC(CC1=CC=CC=C1)N.C(CCC(=O)O)CC(=O)O

2.1.5 Isomeric SMILES

C[C@@H](CC1=CC=CC=C1)N.C(CCC(=O)O)CC(=O)O

2.2 Other Identifiers

2.2.1 UNII

YYI1A8W4TQ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. D-amphetamine Adipate

2. Yyi1a8w4tq

3. 64770-52-1

4. Unii-yyi1a8w4tq

5. Chembl1200782

6. Schembl11760798

7. Dtxsid90215080

8. Dextroamphetamine Adipate [vandf]

9. Dextroamphetamine Adipate [orange Book]

10. Delcobese Component Dextroamphetamine Adipate

11. Dextroamphetamine Adipate Component Of Delcobese

12. Q27294789

13. Benzeneethanamine, .alpha.-methyl-, (s)-, Hexanedioate (1:1)

14. Hexanedioic Acid, Compd. With (.alpha.s)-.alpha.-methylbenzeneethanamine (1:1)

2.4 Create Date

2010-12-22

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₃NO₄
Molecular Weight	281.35 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	7
Exact Mass	281.16270821 g/mol
Monoisotopic Mass	281.16270821 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	198
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	2

Dextroamphetamine Adipate