(1S,2S)-1-(4-aminophenyl)-2-(dimethylamino)propane-1,3-diol

• ChemBase ID: 119585
• Molecular Formular: C11H18N2O2
• Molecular Mass: 210.27282
• Monoisotopic Mass: 210.13682783
• SMILES: [C@H]([C@H](c1ccc(N)cc1)O)(N(C)C)CO
• Canonical SMILES: OC[C@@H]([C@H](c1ccc(cc1)N)O)N(C)C
• InChI: InChI=1S/C11H18N2O2/c1-13(2)10(7-14)11(15)8-3-5-9(12)6-4-8/h3-6,10-11,14-15H,7,12H2,1-2H3/t10-,11-/m0/s1
• InChIKey: QYGLNAUVXLNBNS-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1-(4-aminophenyl)-2-(dimethylamino)propane-1,3-diol
• IUPAC Traditional name: (1S,2S)-1-(4-aminophenyl)-2-(dimethylamino)propane-1,3-diol
• Synonyms: (1S,2S)-1-(4-aminophenyl)-2-(dimethylamino)propane-1,3-diol

Database IDs

• PubChem SID: 162107986
• PubChem CID: 932840

CALCULATED PROPERTIES

• Acid pKa: 13.869278
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.051757
• LogD (pH = 7.4): -1.2817992
• Log P: -0.17495325
• Molar Refractivity: 61.2261 cm^3
• Polarizability: 23.434368 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds