4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase ID: 811882
• Molecular Formular: C17H17Cl2N
• Molecular Mass: 306.22958
• Monoisotopic Mass: 305.07380491
• SMILES: c1cc2c(cc1)C(CCC2NC)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CNC1CCC(c2c1cccc2)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3
• InChIKey: VGKDLMBJGBXTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorophenyl)-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC Traditional name: sertraline
• Synonyms: 4(3,4-DICHLOROPHENYL) 1,2,3,4 TETRAHYDRO-N-METHYL-1-NAPHTHALENAMINE

Database IDs

• CAS Number: 140631-53-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9396342
• LogD (pH = 7.4): 2.759919
• Log P: 5.1493
• Molar Refractivity: 85.741 cm^3
• Polarizability: 33.5986 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%