[3-(furan-2-ylmethoxy)-2-hydroxypropyl](methyl)amine

• ChemBase ID: 25275
• Molecular Formular: C9H15NO3
• Molecular Mass: 185.2203
• Monoisotopic Mass: 185.10519335
• SMILES: c1(occc1)COCC(O)CNC
• Canonical SMILES: CNCC(COCc1ccco1)O
• InChI: InChI=1S/C9H15NO3/c1-10-5-8(11)6-12-7-9-3-2-4-13-9/h2-4,8,10-11H,5-7H2,1H3
• InChIKey: QAARPPXWXOTLQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(furan-2-ylmethoxy)-2-hydroxypropyl](methyl)amine
• IUPAC Traditional name: [3-(furan-2-ylmethoxy)-2-hydroxypropyl](methyl)amine
• Synonyms: 1-(furan-2-ylmethoxy)-3-(methylamino)propan-2-ol; 1-(2-Furylmethoxy)-3-(methylamino)propan-2-ol

Database IDs

• MDL Number: MFCD03848137
• PubChem SID: 160988582
• PubChem CID: 2771927

CALCULATED PROPERTIES

• Acid pKa: 14.107149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.2820203
• LogD (pH = 7.4): -2.3396368
• Log P: -0.085469164
• Molar Refractivity: 48.7029 cm^3
• Polarizability: 19.256037 Å^3
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false