CAS 1049695-95-5

1 2D Structure

CAS 1049695-95-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-benzyl-1-(4-methoxyphenyl)propan-2-amine;hydrochloride

2.1.2 InChI

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

2.1.3 InChI Key

SUSBWRIJXPEFFJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

ZHJ7LE5LLG

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1049695-95-5

2. 4-methoxy-alpha-methyl-n-(phenylmethyl)benzeneethanamine Hydrochloride

3. N-benzyl-1-(4-methoxyphenyl)propan-2-amine;hydrochloride

4. Zhj7le5llg

5. Schembl1134234

6. Niosh/sg9730000

7. Zrb69595

8. Mfcd01708434

9. Akos025286049

10. Ds-9507

11. Ac-28726

12. Cs-0154059

13. Sg97300000

14. 1-(4-methoxyphenyl)-2-benzylaminopropane Hcl

15. D94888

16. A896125

17. N-benzyl-p-methoxy-alpha-methylphenethylamine Hydrochloride

18. Phenethylamine, N-benzyl-p-methoxy-alpha-methyl-, Hydrochloride

19. Benzeneethanamine, 4-methoxy-alpha-methyl-n-(phenylmethyl)-, Hydrochloride (1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₂₂ClNO
Molecular Weight	291.8 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	21.3
Heavy Atom Count	20
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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