(1R,4S)-4-(3,4-dichlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride

• ChemBase ID: 174309
• Molecular Formular: C18H20Cl3N
• Molecular Mass: 356.7171
• Monoisotopic Mass: 355.06613269
• SMILES: c1(ccc(cc1Cl)[C@@H]1CC[C@H](c2c1cccc2)N(C)C)Cl.Cl
• Canonical SMILES: CN([C@@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl)C.Cl
• InChI: InChI=1S/C18H19Cl2N.ClH/c1-21(2)18-10-8-13(14-5-3-4-6-15(14)18)12-7-9-16(19)17(20)11-12;/h3-7,9,11,13,18H,8,10H2,1-2H3;1H/t13-,18+;/m0./s1
• InChIKey: NMOWLQJGQMLAKI-UFRBEDTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4S)-4-(3,4-dichlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• IUPAC Traditional name: (1R,4S)-4-(3,4-dichlorophenyl)-N,N-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine hydrochloride
• Synonyms: (1R,4S)-rel-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N,N-dimethyl-1-naphthalenamine Hydrochloride; trans-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N,N-dimethyl-1-naphthalenamine Hydrochloride; trans-(±)-4-(3,4-Dichlorophenyl)-1,2,3,4-tetrahydro-N,N-dimethyl-1-naphthalenamine Hydrochloride; rac-trans-N-Methyl Sertraline Hydrochloride

Database IDs

• CAS Number: 79836-76-3
• PubChem SID: 164230219
• PubChem CID: 54587681

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.17414
• LogD (pH = 7.4): 3.5323622
• Log P: 5.5323477
• Molar Refractivity: 91.0357 cm^3
• Polarizability: 35.441837 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M326470

rac-trans-N-Methyl Sertraline is a related compound of rac-trans Sertraline (S279980).

REFERENCES

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