2-{[(oxolan-2-ylmethyl)amino]methyl}phenol

• ChemBase ID: 232462
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(O)cccc1)CNCC1OCCC1
• Canonical SMILES: Oc1ccccc1CNCC1CCCO1
• InChI: InChI=1S/C12H17NO2/c14-12-6-2-1-4-10(12)8-13-9-11-5-3-7-15-11/h1-2,4,6,11,13-14H,3,5,7-9H2
• InChIKey: XCYNNUVNWMBQHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(oxolan-2-ylmethyl)amino]methyl}phenol
• IUPAC Traditional name: 2-{[(oxolan-2-ylmethyl)amino]methyl}phenol
• Synonyms: 2-{[(Tetrahydro-furan-2-ylmethyl)-amino]-methyl}-phenol

Database IDs

• MDL Number: MFCD04621508
• PubChem SID: 164288372
• PubChem CID: 3160561

CALCULATED PROPERTIES

• Acid pKa: 8.315427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4891152
• LogD (pH = 7.4): -0.28011566
• Log P: 0.56211305
• Molar Refractivity: 59.5416 cm^3
• Polarizability: 23.467104 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.406

Product Information

• Purity: 95%