[3-(furan-2-ylmethoxy)-2-hydroxypropyl]dimethylamine

• ChemBase ID: 79820
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: o1c(ccc1)COCC(CN(C)C)O
• Canonical SMILES: CN(CC(COCc1ccco1)O)C
• InChI: InChI=1S/C10H17NO3/c1-11(2)6-9(12)7-13-8-10-4-3-5-14-10/h3-5,9,12H,6-8H2,1-2H3
• InChIKey: SMBXJZFFUCGIIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(furan-2-ylmethoxy)-2-hydroxypropyl]dimethylamine
• IUPAC Traditional name: [3-(furan-2-ylmethoxy)-2-hydroxypropyl]dimethylamine
• Synonyms: 1-(dimethylamino)-3-(2-furylmethoxy)propan-2-ol

Database IDs

• MDL Number: MFCD00205695
• PubChem SID: 162044583
• PubChem CID: 2775497

CALCULATED PROPERTIES

• Acid pKa: 14.098436
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.849007
• LogD (pH = 7.4): -1.2111181
• Log P: 0.29757878
• Molar Refractivity: 53.9976 cm^3
• Polarizability: 21.09021 Å^3
• Polar Surface Area: 45.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true