2-[(furan-2-ylmethyl)amino]butan-1-ol

• ChemBase ID: 312449
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: c1(occc1)CNC(CO)CC
• Canonical SMILES: CCC(NCc1ccco1)CO
• InChI: InChI=1S/C9H15NO2/c1-2-8(7-11)10-6-9-4-3-5-12-9/h3-5,8,10-11H,2,6-7H2,1H3
• InChIKey: BCWSSYQZJXXNJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(furan-2-ylmethyl)amino]butan-1-ol
• IUPAC Traditional name: 2-[(furan-2-ylmethyl)amino]butan-1-ol
• Synonyms: 2-[(2-furylmethyl)amino]-1-butanol

Database IDs

• CAS Number: 892582-00-2
• MDL Number: MFCD07410477

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7159835
• LogD (pH = 7.4): 0.016041407
• Log P: 0.8408367
• Molar Refractivity: 46.932 cm^3
• Polarizability: 18.54302 Å^3
• Polar Surface Area: 45.4 Å^2