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CAS 79617-97-3

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Chemistry

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Also known as: 79617-97-3, (1s,4s)-4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-hydroxy-2-phenylacetic acid, Ec 420-560-3, Schembl1206531, Akos025310116, (1s-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-n-methyl-naphthalenamine mandelate

Molecular Formula

C₂₅H₂₅Cl₂NO₃

Molecular Weight

458.4 g/mol

InChI Key

PKXMFQSWZRRSRR-XHXSRVRCSA-N

1 2D Structure

CAS 79617-97-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,4S)-4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-hydroxy-2-phenylacetic acid

2.1.2 InChI

InChI=1S/C17H17Cl2N.C8H8O3/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11;9-7(8(10)11)6-4-2-1-3-5-6/h2-6,8,10,12,17,20H,7,9H2,1H3;1-5,7,9H,(H,10,11)/t12-,17-;/m0./s1

2.1.3 InChI Key

PKXMFQSWZRRSRR-XHXSRVRCSA-N

2.1.4 Canonical SMILES

CNC1CCC(C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.C1=CC=C(C=C1)C(C(=O)O)O

2.1.5 Isomeric SMILES

CN[C@H]1CC[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.C1=CC=C(C=C1)C(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 79617-97-3

2. (1s,4s)-4-(3,4-dichlorophenyl)-n-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;2-hydroxy-2-phenylacetic Acid

3. Ec 420-560-3

4. Schembl1206531

5. Akos025310116

6. (1s-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-n-methyl-naphthalenamine Mandelate

7. Cis-(1s,4s)-n-methyl-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthalenamine Mandelate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₅Cl₂NO₃
Molecular Weight	458.4 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	69.6
Heavy Atom Count	31
Formal Charge	0
Complexity	460
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2