(4-chlorophenyl)({2-[(methylamino)methyl]phenyl})methanol

• ChemBase ID: 129448
• Molecular Formular: C15H16ClNO
• Molecular Mass: 261.74664
• Monoisotopic Mass: 261.09204182
• SMILES: Clc1ccc(cc1)C(O)c1ccccc1CNC
• Canonical SMILES: CNCc1ccccc1C(c1ccc(cc1)Cl)O
• InChI: InChI=1S/C15H16ClNO/c1-17-10-12-4-2-3-5-14(12)15(18)11-6-8-13(16)9-7-11/h2-9,15,17-18H,10H2,1H3
• InChIKey: GMQRLEHODLAXAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chlorophenyl)({2-[(methylamino)methyl]phenyl})methanol
• IUPAC Traditional name: setazindol
• Synonyms: Setazindol

Database IDs

• CAS Number: 56481-43-7
• PubChem SID: 162223742
• PubChem CID: 193099
• Chemspider ID: 167570
• Unique Ingredient Identifier: 92D9H0A3WN
• Wikipedia Title: Setazindol

CALCULATED PROPERTIES

• Acid pKa: 13.653655
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.019595254
• LogD (pH = 7.4): 1.2796153
• Log P: 3.1525297
• Molar Refractivity: 75.2095 cm^3
• Polarizability: 29.442865 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true