4-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-2,2-dimethyloxan-4-ol

• ChemBase ID: 12834
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: c1(cc2c(cc1)OCO2)CNCC1(CCOC(C1)(C)C)O
• Canonical SMILES: OC1(CNCc2ccc3c(c2)OCO3)CCOC(C1)(C)C
• InChI: InChI=1S/C16H23NO4/c1-15(2)9-16(18,5-6-21-15)10-17-8-12-3-4-13-14(7-12)20-11-19-13/h3-4,7,17-18H,5-6,8-11H2,1-2H3
• InChIKey: YUFGVAYYXDAHKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-2,2-dimethyloxan-4-ol
• IUPAC Traditional name: 4-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-2,2-dimethyloxan-4-ol
• Synonyms: 4-{[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-methyl}-2,2-dimethyl-tetrahydro-pyran-4-ol

Database IDs

• MDL Number: MFCD02057656
• PubChem SID: 160976141
• PubChem CID: 3137720

CALCULATED PROPERTIES

• Acid pKa: 14.253615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0881267
• LogD (pH = 7.4): -0.83476657
• Log P: 1.0468326
• Molar Refractivity: 78.7873 cm^3
• Polarizability: 31.480309 Å^3
• Polar Surface Area: 59.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds