4-methyl-3-(oxan-4-ylmethoxy)aniline

• ChemBase ID: 278673
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(cc(N)ccc1C)OCC1CCOCC1
• Canonical SMILES: Cc1ccc(cc1OCC1CCOCC1)N
• InChI: InChI=1S/C13H19NO2/c1-10-2-3-12(14)8-13(10)16-9-11-4-6-15-7-5-11/h2-3,8,11H,4-7,9,14H2,1H3
• InChIKey: NAOLLCNSCVBXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(oxan-4-ylmethoxy)aniline
• IUPAC Traditional name: 4-methyl-3-(oxan-4-ylmethoxy)aniline
• Synonyms: 4-methyl-3-(oxan-4-ylmethoxy)aniline

Database IDs

• MDL Number: MFCD16754992
• PubChem SID: 164334583
• PubChem CID: 53626265

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.886396
• LogD (pH = 7.4): 1.9213917
• Log P: 1.9218569
• Molar Refractivity: 65.5563 cm^3
• Polarizability: 24.920698 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%