{2-hydroxy-3-[2-(1H-pyrrol-1-yl)phenoxy]propyl}(propan-2-yl)amine

• ChemBase ID: 127874
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: OC(CNC(C)C)COc1ccccc1n1cccc1
• Canonical SMILES: OC(COc1ccccc1n1cccc1)CNC(C)C
• InChI: InChI=1S/C16H22N2O2/c1-13(2)17-11-14(19)12-20-16-8-4-3-7-15(16)18-9-5-6-10-18/h3-10,13-14,17,19H,11-12H2,1-2H3
• InChIKey: XVTVPGKWYHWYAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-hydroxy-3-[2-(1H-pyrrol-1-yl)phenoxy]propyl}(propan-2-yl)amine
• IUPAC Traditional name: isamoltane
• Synonyms: Isamoltane

Database IDs

• CAS Number: 99740-06-4
• PubChem SID: 162222191
• PubChem CID: 127403; 127404
• Chemspider ID: 113051
• Wikipedia Title: Isamoltane

CALCULATED PROPERTIES

• Acid pKa: 14.08784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4914423
• LogD (pH = 7.4): -0.23963502
• Log P: 2.0099
• Molar Refractivity: 90.1279 cm^3
• Polarizability: 32.20276 Å^3
• Polar Surface Area: 46.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true