4-methoxy-3-(oxolan-2-ylmethoxy)aniline

• ChemBase ID: 256767
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(cc(N)ccc1OC)OCC1OCCC1
• Canonical SMILES: COc1ccc(cc1OCC1CCCO1)N
• InChI: InChI=1S/C12H17NO3/c1-14-11-5-4-9(13)7-12(11)16-8-10-3-2-6-15-10/h4-5,7,10H,2-3,6,8,13H2,1H3
• InChIKey: ZZVFETQDWOOAEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(oxolan-2-ylmethoxy)aniline
• IUPAC Traditional name: 4-methoxy-3-(oxolan-2-ylmethoxy)aniline
• Synonyms: 4-methoxy-3-(tetrahydrofuran-2-ylmethoxy)aniline

Database IDs

• MDL Number: MFCD09737325
• PubChem SID: 164312677
• PubChem CID: 16790547

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1886991
• LogD (pH = 7.4): 1.2467728
• Log P: 1.2475663
• Molar Refractivity: 61.9395 cm^3
• Polarizability: 23.84184 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.956

Product Information

• Purity: 95%