4-(4-bromophenyl)oxan-4-amine

• ChemBase ID: 261421
• Molecular Formular: C11H14BrNO
• Molecular Mass: 256.13896
• Monoisotopic Mass: 255.02587607
• SMILES: C1(c2ccc(cc2)Br)(N)CCOCC1
• Canonical SMILES: NC1(CCOCC1)c1ccc(cc1)Br
• InChI: InChI=1S/C11H14BrNO/c12-10-3-1-9(2-4-10)11(13)5-7-14-8-6-11/h1-4H,5-8,13H2
• InChIKey: SNAASDIFHZQJTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11186108
• PubChem SID: 164317331
• PubChem CID: 43146558

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2607486
• LogD (pH = 7.4): -0.61167365
• Log P: 1.7527217
• Molar Refractivity: 60.5193 cm^3
• Polarizability: 23.760015 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%; 98%