3-[(furan-2-ylmethyl)amino]propan-1-ol

• ChemBase ID: 13502
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: c1cc(oc1)CNCCCO
• Canonical SMILES: OCCCNCc1ccco1
• InChI: InChI=1S/C8H13NO2/c10-5-2-4-9-7-8-3-1-6-11-8/h1,3,6,9-10H,2,4-5,7H2
• InChIKey: UCMRAPBPWXKDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(furan-2-ylmethyl)amino]propan-1-ol
• IUPAC Traditional name: 3-[(furan-2-ylmethyl)amino]propan-1-ol
• Synonyms: 3-[(Furan-2-ylmethyl)-amino]-propan-1-ol

Database IDs

• CAS Number: 4439-22-9
• MDL Number: MFCD03725083
• PubChem SID: 160976809
• PubChem CID: 3153468

CALCULATED PROPERTIES

• Acid pKa: 15.933821
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6078675
• LogD (pH = 7.4): -0.8768287
• Log P: -0.038300984
• Molar Refractivity: 42.8546 cm^3
• Polarizability: 16.704702 Å^3
• Polar Surface Area: 45.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false