{2-[4-(4-methanesulfonylphenyl)-1H-imidazol-2-yl]ethyl}(propan-2-yl)amine

• ChemBase ID: 241302
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: S(=O)(=O)(c1ccc(c2nc([nH]c2)CCNC(C)C)cc1)C
• Canonical SMILES: CC(NCCc1[nH]cc(n1)c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C15H21N3O2S/c1-11(2)16-9-8-15-17-10-14(18-15)12-4-6-13(7-5-12)21(3,19)20/h4-7,10-11,16H,8-9H2,1-3H3,(H,17,18)
• InChIKey: TXXJHCAISGCVAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(4-methanesulfonylphenyl)-1H-imidazol-2-yl]ethyl}(propan-2-yl)amine
• IUPAC Traditional name: isopropyl({2-[4-(4-methanesulfonylphenyl)-1H-imidazol-2-yl]ethyl})amine
• Synonyms: {2-[4-(4-methanesulfonylphenyl)-1H-imidazol-2-yl]ethyl}(propan-2-yl)amine

Database IDs

• MDL Number: MFCD22421848
• PubChem SID: 164297212
• PubChem CID: 60853831

CALCULATED PROPERTIES

• Acid pKa: 13.769562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.258173
• LogD (pH = 7.4): -1.0536251
• Log P: 1.370071
• Molar Refractivity: 84.2224 cm^3
• Polarizability: 34.729004 Å^3
• Polar Surface Area: 74.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 0.606

Product Information

• Purity: 95%