4-(4-methoxyphenyl)oxan-4-amine

• ChemBase ID: 267341
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C1(c2ccc(cc2)OC)(N)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(N)CCOCC1
• InChI: InChI=1S/C12H17NO2/c1-14-11-4-2-10(3-5-11)12(13)6-8-15-9-7-12/h2-5H,6-9,13H2,1H3
• InChIKey: JIXHHFBHQNKYDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)oxan-4-amine
• IUPAC Traditional name: 4-(4-methoxyphenyl)oxan-4-amine
• Synonyms: 4-(4-methoxyphenyl)oxan-4-amine

Database IDs

• MDL Number: MFCD09903767
• PubChem SID: 164323251
• PubChem CID: 24273706

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1886926
• LogD (pH = 7.4): -1.5658312
• Log P: 0.8262978
• Molar Refractivity: 59.3597 cm^3
• Polarizability: 23.538313 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.635

Product Information

• Purity: 95%; 98%