CAS 93601-86-6

1 2D Structure

CAS 93601-86-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

2.1.2 InChI

InChI=1S/C14H21NO.ClH/c1-3-9-15-12-7-8-13-11(10-12)5-4-6-14(13)16-2;/h4-6,12,15H,3,7-10H2,1-2H3;1H/t12-;/m0./s1

2.1.3 InChI Key

ZOKTXMBBTXQAIC-YDALLXLXSA-N

2.1.4 Canonical SMILES

CCCNC1CCC2=C(C1)C=CC=C2OC.Cl

2.1.5 Isomeric SMILES

CCCN[C@H]1CCC2=C(C1)C=CC=C2OC.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 93601-86-6

2. (s)-5-methoxy-n-propyl-1,2,3,4-tetrahydronaphthalen-2-amine Hydrochloride

3. (s)-5-methoxy-n-propyl-2-aminotetraline Hydrochloride

4. (s)-1,2,3,4-tetrahydro-5-methoxy-n-propyl-2-naphthalenamine Hcl

5. (2s)-5-methoxy-n-propyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride

6. (s)-1,2,3,4-tetrahydro-5-methoxy-n-propyl-2-naphthalenamine (hydrochloride)

7. Schembl7445542

8. Dtxsid40647190

9. Cs-m1826

10. Mfcd10567061

11. Akos015901774

12. Ac-26362

13. Cs-13645

14. A859721

15. Tetrahydro-5-methoxy-n-propyl-2-naphthalenamine Hydrochloride

16. ((s)-5-methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-amine Hydrochloride

17. (2s)-5-methoxy-n-propyl-1,2,3,4-tetrahydronaphthalen-2-amine--hydrogen Chloride (1/1)

18. (s)-1,2,3,4-tetrahydro-5-methoxy-n-propyl-naphthalen-2-amine Hydrochloride

2.3 Create Date

2008-03-24

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₂₂ClNO
Molecular Weight	255.78 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	255.1389920 g/mol
Monoisotopic Mass	255.1389920 g/mol
Topological Polar Surface Area	21.3 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	207
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

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