CAS 809282-20-0

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol

2.1.2 InChI

InChI=1S/C15H25NO2/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5/h7-10,12,17H,6,11H2,1-5H3/t12-,15+/m0/s1

2.1.3 InChI Key

PZNRRUTVGXCKFC-SWLSCSKDSA-N

2.1.4 Canonical SMILES

CCC(C1=CC(=CC=C1)OC)(C(C)CN(C)C)O

2.1.5 Isomeric SMILES

CC[C@](C1=CC(=CC=C1)OC)([C@@H](C)CN(C)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 809282-20-0

2. (2r,3s)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol

3. (2s,3r)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methyl Pentan-3-ol

4. (2s,3r)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methyl-3-pentanol

5. Schembl669921

6. Bcp14031

7. Cs-m0175

8. Mfcd24843216

9. Zinc33979436

10. Akos025401813

11. Ac-25871

12. As-30124

13. Ft-0699880

14. A852283

15. (2s,3r)-1-dimethylamino-3-(3-methoxyphenyl)-2-methylpentan-3-ol

16. (2s, 3r)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methyl-pentan-3-ol

17. (2s,3s)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₅H₂₅NO₂
Molecular Weight	251.36 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	6
Exact Mass	251.188529040 g/mol
Monoisotopic Mass	251.188529040 g/mol
Topological Polar Surface Area	32.7 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	245
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

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