CAS 97664-55-6

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BUILDING BLOCK

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2 End Use APIs
9 Related Intermediates

Chemistry

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Also known as: 97664-55-6, 6-n-benzylamino-1-(4'-phenylbutoxy)hexane, N-[6-(4-phenylbutoxy)hexyl]-benzenemethanamine, Benzenemethanamine, n-[6-(4-phenylbutoxy)hexyl]-, Schembl456614, Dtxsid40448220

Molecular Formula

C₂₃H₃₃NO

Molecular Weight

339.5 g/mol

InChI Key

JWLIKZBRVQRFNF-UHFFFAOYSA-N

1 2D Structure

CAS 97664-55-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-benzyl-6-(4-phenylbutoxy)hexan-1-amine

2.1.2 InChI

InChI=1S/C23H33NO/c1(10-18-24-21-23-16-7-4-8-17-23)2-11-19-25-20-12-9-15-22-13-5-3-6-14-22/h3-8,13-14,16-17,24H,1-2,9-12,15,18-21H2

2.1.3 InChI Key

JWLIKZBRVQRFNF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CCCCOCCCCCCNCC2=CC=CC=C2

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 97664-55-6

2. 6-n-benzylamino-1-(4'-phenylbutoxy)hexane

3. N-[6-(4-phenylbutoxy)hexyl]-benzenemethanamine

4. Benzenemethanamine, N-[6-(4-phenylbutoxy)hexyl]-

5. Schembl456614

6. Dtxsid40448220

7. Zinc79047665

8. [6-(4-phenylbutoxy)hexyl]benzylamine

9. Akos016003681

10. N-benzyl-6-(4-phenylbutoxy)hexylamine

11. Sb83545

12. 1,13-diphenyl-12-aza-5-oxatridecane

13. 4-phenylbutyl 6-(benzylamino)hexyl Ether

14. Ac-25488

15. Bs-49596

16. 6-n-benzylamino-1-(4-phenylbutoxy)hexane

17. Ft-0750733

18. 664d556

19. A858613

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₃H₃₃NO
Molecular Weight	339.5 g/mol
XLogP3	5.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	14
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	21.3
Heavy Atom Count	25
Formal Charge	0
Complexity	282
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1