3-[(oxolan-2-ylmethoxy)methyl]aniline

• ChemBase ID: 265240
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O1C(COCc2cc(N)ccc2)CCC1
• Canonical SMILES: Nc1cccc(c1)COCC1CCCO1
• InChI: InChI=1S/C12H17NO2/c13-11-4-1-3-10(7-11)8-14-9-12-5-2-6-15-12/h1,3-4,7,12H,2,5-6,8-9,13H2
• InChIKey: POJRATSCRJVQEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxolan-2-ylmethoxy)methyl]aniline
• IUPAC Traditional name: 3-[(oxolan-2-ylmethoxy)methyl]aniline
• Synonyms: 3-[(oxolan-2-ylmethoxy)methyl]aniline

Database IDs

• MDL Number: MFCD09054843
• PubChem SID: 164321150
• PubChem CID: 20120568

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4182074
• LogD (pH = 7.4): 1.4384216
• Log P: 1.4386857
• Molar Refractivity: 60.5802 cm^3
• Polarizability: 23.16634 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.12

Product Information

• Purity: 95%