4-(oxan-4-yl)aniline

• ChemBase ID: 70063
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: Nc1ccc(cc1)C1CCOCC1
• Canonical SMILES: Nc1ccc(cc1)C1CCOCC1
• InChI: InChI=1S/C11H15NO/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-4,10H,5-8,12H2
• InChIKey: ZPKIQSVHYPMNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(oxan-4-yl)aniline
• IUPAC Traditional name: 4-(oxan-4-yl)aniline
• Synonyms: 4-(Tetrahydropyran-4-yl)phenylamine; 4-(tetrahydro-2H-pyran-4-yl)benzenamine

Database IDs

• CAS Number: 62071-40-3
• MDL Number: MFCD11506022
• PubChem SID: 162035788
• PubChem CID: 20365472

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5080683
• LogD (pH = 7.4): 1.5660208
• Log P: 1.5668126
• Molar Refractivity: 54.4985 cm^3
• Polarizability: 20.564892 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%