2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]ethan-1-ol

• ChemBase ID: 120614
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c12c(OCO1)ccc(c2)CNCCO
• Canonical SMILES: OCCNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H13NO3/c12-4-3-11-6-8-1-2-9-10(5-8)14-7-13-9/h1-2,5,11-12H,3-4,6-7H2
• InChIKey: MDPPSAHGELKXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(2H-1,3-benzodioxol-5-ylmethyl)amino]ethanol
• Synonyms: 2-((benzo[d][1,3]dioxol-5-ylmethyl)amino)ethanol

Database IDs

• PubChem SID: 162214967
• PubChem CID: 421236

CALCULATED PROPERTIES

• Acid pKa: 15.601628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5514345
• LogD (pH = 7.4): -1.0483576
• Log P: 0.4647261
• Molar Refractivity: 51.3652 cm^3
• Polarizability: 20.468237 Å^3
• Polar Surface Area: 50.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true