4-(oxan-2-ylmethoxy)aniline

• ChemBase ID: 20116
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: O1C(COc2ccc(N)cc2)CCCC1
• Canonical SMILES: Nc1ccc(cc1)OCC1CCCCO1
• InChI: InChI=1S/C12H17NO2/c13-10-4-6-11(7-5-10)15-9-12-3-1-2-8-14-12/h4-7,12H,1-3,8-9,13H2
• InChIKey: FLYSJIZWKVCEPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-2-ylmethoxy)aniline
• IUPAC Traditional name: 4-(oxan-2-ylmethoxy)aniline
• Synonyms: 4-(Tetrahydro-2H-pyran-2-ylmethoxy)aniline

Database IDs

• MDL Number: MFCD08688547
• PubChem SID: 160983423
• PubChem CID: 43187390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7246133
• LogD (pH = 7.4): 1.8479799
• Log P: 1.8498063
• Molar Refractivity: 60.0773 cm^3
• Polarizability: 23.154774 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false