[3-(2H-1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl](methyl)amine

• ChemBase ID: 263064
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: c12c(OCO1)ccc(c2)COCC(O)CNC
• Canonical SMILES: CNCC(COCc1ccc2c(c1)OCO2)O
• InChI: InChI=1S/C12H17NO4/c1-13-5-10(14)7-15-6-9-2-3-11-12(4-9)17-8-16-11/h2-4,10,13-14H,5-8H2,1H3
• InChIKey: XLTDBXUYGQAWAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl](methyl)amine
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl](methyl)amine
• Synonyms: [3-(2H-1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl](methyl)amine

Database IDs

• MDL Number: MFCD11135172
• PubChem SID: 164318974
• PubChem CID: 43188063

CALCULATED PROPERTIES

• Acid pKa: 14.107291
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7190337
• LogD (pH = 7.4): -1.7766505
• Log P: 0.47751766
• Molar Refractivity: 62.0789 cm^3
• Polarizability: 24.854628 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.651

Product Information

• Purity: 95%