4-[(2-amino-4-bromophenyl)amino]cyclohexan-1-ol

• ChemBase ID: 272743
• Molecular Formular: C12H17BrN2O
• Molecular Mass: 285.18018
• Monoisotopic Mass: 284.05242517
• SMILES: c1(c(cc(cc1)Br)N)NC1CCC(CC1)O
• Canonical SMILES: OC1CCC(CC1)Nc1ccc(cc1N)Br
• InChI: InChI=1S/C12H17BrN2O/c13-8-1-6-12(11(14)7-8)15-9-2-4-10(16)5-3-9/h1,6-7,9-10,15-16H,2-5,14H2
• InChIKey: NJSVYAJXSCWRCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-amino-4-bromophenyl)amino]cyclohexan-1-ol
• IUPAC Traditional name: 4-[(2-amino-4-bromophenyl)amino]cyclohexan-1-ol
• Synonyms: 4-[(2-amino-4-bromophenyl)amino]cyclohexan-1-ol

Database IDs

• MDL Number: MFCD11186986
• PubChem SID: 164328653
• PubChem CID: 28902480

CALCULATED PROPERTIES

• Acid pKa: 15.256573
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6791061
• LogD (pH = 7.4): 1.7966763
• Log P: 1.7984027
• Molar Refractivity: 71.2587 cm^3
• Polarizability: 26.324224 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.607

Product Information

• Purity: 95%