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Also known as: 1247119-31-8, (2r,5r)-1,6-diphenylhexane-2,5-diamine 2hcl, (2r,5r)-1,6-diphenylhexane-2,5-diamine;dihydrochloride, (2r,5r)-1,6-diphenylhexane-2,5-diamine hydrochloride, Mfcd28100861, Ec 700-856-1
Molecular Formula
C18H26Cl2N2
Molecular Weight
341.3  g/mol
InChI Key
XTTBTZPGZLVADL-RKDOVGOJSA-N

CAS 1247119-31-8
1 2D Structure

CAS 1247119-31-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2R,5R)-1,6-diphenylhexane-2,5-diamine;dihydrochloride
2.1.2 InChI
InChI=1S/C18H24N2.2ClH/c19-17(13-15-7-3-1-4-8-15)11-12-18(20)14-16-9-5-2-6-10-16;;/h1-10,17-18H,11-14,19-20H2;2*1H/t17-,18-;;/m1../s1
2.1.3 InChI Key
XTTBTZPGZLVADL-RKDOVGOJSA-N
2.1.4 Canonical SMILES
C1=CC=C(C=C1)CC(CCC(CC2=CC=CC=C2)N)N.Cl.Cl
2.1.5 Isomeric SMILES
C1=CC=C(C=C1)C[C@@H](CC[C@H](CC2=CC=CC=C2)N)N.Cl.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 1247119-31-8

2. (2r,5r)-1,6-diphenylhexane-2,5-diamine 2hcl

3. (2r,5r)-1,6-diphenylhexane-2,5-diamine;dihydrochloride

4. (2r,5r)-1,6-diphenylhexane-2,5-diamine Hydrochloride

5. Mfcd28100861

6. Ec 700-856-1

7. (r,r)-1,6-diphenylhexane-2,5-diamine Dihydrochloride

8. Schembl16279671

9. Amy40480

10. Ac-28965

11. As-49751

12. Cs-0196623

13. L10004

14. A854809

15. J-501003

16. (2r,5r)-1,6-diphenylhexane-2,5-diaminedihydrochloride

2.3 Create Date
2014-04-04
3 Chemical and Physical Properties
Molecular Weight 341.3 g/mol
Molecular Formula C18H26Cl2N2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area52
Heavy Atom Count22
Formal Charge0
Complexity216
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

BUILDING BLOCK

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