(1R,4S)-4-(4-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

• ChemBase ID: 165532
• Molecular Formular: C17H19Cl2N
• Molecular Mass: 308.24546
• Monoisotopic Mass: 307.08945497
• SMILES: c1cccc2c1[C@@H](CC[C@H]2c1ccc(cc1)Cl)NC.Cl
• Canonical SMILES: CN[C@@H]1CC[C@H](c2c1cccc2)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C17H18ClN.ClH/c1-19-17-11-10-14(12-6-8-13(18)9-7-12)15-4-2-3-5-16(15)17;/h2-9,14,17,19H,10-11H2,1H3;1H/t14-,17+;/m0./s1
• InChIKey: QTILPEMKUQBCMU-SQQLFYIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-4-(4-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• IUPAC Traditional name: (1R,4S)-4-(4-chlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• Synonyms: (1S-cis)-4-(4-Chlorophenyl)-1,2,3,4-tetrahydro-N-methyl-1-naphthalenamine Hydrochloride; 3-Dechloro Sertraline Hydrochloride

Database IDs

• CAS Number: 79646-00-7
• PubChem SID: 162259665
• PubChem CID: 54586860

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3355713
• LogD (pH = 7.4): 2.155657
• Log P: 4.545255
• Molar Refractivity: 80.9362 cm^3
• Polarizability: 31.732325 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 115-157°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D226650

Sertraline (S280000) derivative as antidepressant.

REFERENCES

• Welch, W.M., et al.: J. Med. Chem., 27, 1508 (1984)