5-[(3,4-dimethylphenyl)amino]pentane-1,2,3,4-tetrol

• ChemBase ID: 183829
• Molecular Formular: C13H21NO4
• Molecular Mass: 255.31014
• Monoisotopic Mass: 255.14705816
• SMILES: C(C(CNc1cc(c(cc1)C)C)O)(C(O)CO)O
• Canonical SMILES: OCC(C(C(CNc1ccc(c(c1)C)C)O)O)O
• InChI: InChI=1S/C13H21NO4/c1-8-3-4-10(5-9(8)2)14-6-11(16)13(18)12(17)7-15/h3-5,11-18H,6-7H2,1-2H3
• InChIKey: ZPFOXBJGVIUHDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,4-dimethylphenyl)amino]pentane-1,2,3,4-tetrol
• IUPAC Traditional name: 5-[(3,4-dimethylphenyl)amino]pentane-1,2,3,4-tetrol

Database IDs

• PubChem SID: 164239739
• PubChem CID: 95552

CALCULATED PROPERTIES

• Acid pKa: 12.856777
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -0.16463275
• LogD (pH = 7.4): -0.108999364
• Log P: -0.10824011
• Molar Refractivity: 70.514 cm^3
• Polarizability: 26.710218 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds