3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenyl methanesulfonate

• ChemBase ID: 798341
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: CS(=O)(=O)Oc1cc(ccc1)N(c1ccc(cc1)C)CC1=NCCN1
• Canonical SMILES: Cc1ccc(cc1)N(c1cccc(c1)OS(=O)(=O)C)CC1=NCCN1
• InChI: InChI=1S/C18H21N3O3S/c1-14-6-8-15(9-7-14)21(13-18-19-10-11-20-18)16-4-3-5-17(12-16)24-25(2,22)23/h3-9,12H,10-11,13H2,1-2H3,(H,19,20)
• InChIKey: JNQKKIOLUGUDRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4,5-dihydro-1H-imidazol-2-yl)methyl](4-methylphenyl)amino}phenyl methanesulfonate
• IUPAC Traditional name: 3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenyl methanesulfonate
• Synonyms: 3-(n-(2-imidazolin-2-ylmethyl)-p-toluidino)phenol methanesulphonate

Database IDs

• CAS Number: 65-28-1

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.06671469
• LogD (pH = 7.4): 0.6655837
• Log P: 2.3231983
• Molar Refractivity: 97.0038 cm^3
• Polarizability: 38.0109 Å^3
• Polar Surface Area: 71.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%