2-[(2-bromophenyl)amino]cyclohexan-1-ol

• ChemBase ID: 247259
• Molecular Formular: C12H16BrNO
• Molecular Mass: 270.16554
• Monoisotopic Mass: 269.04152614
• SMILES: N(c1c(Br)cccc1)C1C(O)CCCC1
• Canonical SMILES: OC1CCCCC1Nc1ccccc1Br
• InChI: InChI=1S/C12H16BrNO/c13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15/h1-2,5-6,11-12,14-15H,3-4,7-8H2
• InChIKey: UHHFUTFRKBIWMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-bromophenyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: 2-[(2-bromophenyl)amino]cyclohexan-1-ol
• Synonyms: 2-[(2-bromophenyl)amino]cyclohexan-1-ol

Database IDs

• MDL Number: MFCD12801881
• PubChem SID: 164303169
• PubChem CID: 60884194

CALCULATED PROPERTIES

• Acid pKa: 14.592238
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9364855
• LogD (pH = 7.4): 2.9391098
• Log P: 2.9391434
• Molar Refractivity: 66.2503 cm^3
• Polarizability: 25.16201 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.445

Product Information

• Purity: 95%