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

• ChemBase ID: 277564
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(c(cc(N)cc1)C)OC1CCOCC1
• Canonical SMILES: Nc1ccc(c(c1)C)OC1CCOCC1
• InChI: InChI=1S/C12H17NO2/c1-9-8-10(13)2-3-12(9)15-11-4-6-14-7-5-11/h2-3,8,11H,4-7,13H2,1H3
• InChIKey: BWPQNEDAJJPFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14607458
• PubChem SID: 164333474
• PubChem CID: 53534393

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2495222
• LogD (pH = 7.4): 1.4578223
• Log P: 1.461256
• Molar Refractivity: 60.7383 cm^3
• Polarizability: 23.078499 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%