[4-(4-chlorophenyl)oxan-4-yl]methanamine

• ChemBase ID: 804704
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: NCC1(CCOCC1)c1ccc(cc1)Cl
• Canonical SMILES: NCC1(CCOCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H16ClNO/c13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12/h1-4H,5-9,14H2
• InChIKey: UTGGGJYBZQCSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-chlorophenyl)oxan-4-yl]methanamine
• IUPAC Traditional name: [4-(4-chlorophenyl)oxan-4-yl]methanamine
• Synonyms: [4-(4-CHLOROPHENYL)TETRAHYDRO-2H-PYRAN-4-YL]METHYLAMINE

Database IDs

• CAS Number: 927993-56-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0722662
• LogD (pH = 7.4): -0.10642393
• Log P: 1.9121774
• Molar Refractivity: 62.5102 cm^3
• Polarizability: 24.644667 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%