CAS 188690-84-8

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Also known as: 188690-84-8, (2s)-hydroxy(phenyl)acetic acid (2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine, (r)-n-benzyl-1-(4-methoxyphenyl)-2-propanamine (s)-2-hydroxy-2-phenylacetate, R-(n-benzyl-2-amino)-1-(4-methoxyphenyl)propane (s)-mandelic acid salt, Mfcd13194789, Dtxsid70704866

Molecular Formula

C₂₅H₂₉NO₄

Molecular Weight

407.5 g/mol

InChI Key

PDWPSGIFFIAUNQ-HQGDCIDMSA-N

1 2D Structure

CAS 188690-84-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-N-benzyl-1-(4-methoxyphenyl)propan-2-amine;(2S)-2-hydroxy-2-phenylacetic acid

2.1.2 InChI

InChI=1S/C17H21NO.C8H8O3/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15;9-7(8(10)11)6-4-2-1-3-5-6/h3-11,14,18H,12-13H2,1-2H3;1-5,7,9H,(H,10,11)/t14-;7-/m10/s1

2.1.3 InChI Key

PDWPSGIFFIAUNQ-HQGDCIDMSA-N

2.1.4 Canonical SMILES

CC(CC1=CC=C(C=C1)OC)NCC2=CC=CC=C2.C1=CC=C(C=C1)C(C(=O)O)O

2.1.5 Isomeric SMILES

C[C@H](CC1=CC=C(C=C1)OC)NCC2=CC=CC=C2.C1=CC=C(C=C1)[C@@H](C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 188690-84-8

2. (2s)-hydroxy(phenyl)acetic Acid (2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine

3. (r)-n-benzyl-1-(4-methoxyphenyl)-2-propanamine (s)-2-hydroxy-2-phenylacetate

4. R-(n-benzyl-2-amino)-1-(4-methoxyphenyl)propane (s)-mandelic Acid Salt

5. Mfcd13194789

6. Dtxsid70704866

7. Lt0056

8. Akos016842957

9. Ac-8861

10. Ds-15522

11. Cs-0158188

12. 690h848

13. A880509

14. Q-101037

15. (2s)-hydroxy(phenyl)acetic Acid(2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine

16. (2s)-hydroxy(phenyl)acetic Acid--(2r)-n-benzyl-1-(4-methoxyphenyl)propan-2-amine (1/1)

17. Benzeneacetic Acid, Alpha-hydroxy-, (alphas)-, Compd. With (alphar)-4-methoxy-alpha-methyl-n-(phenylmethyl)benzeneethanamine (1:1)

2.3 Create Date

2011-11-16

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₉NO₄
Molecular Weight	407.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	407.20965841 g/mol
Monoisotopic Mass	407.20965841 g/mol
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	368
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	2