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

• ChemBase ID: 273073
• Molecular Formular: C12H17ClN2O
• Molecular Mass: 240.72918
• Monoisotopic Mass: 240.10294085
• SMILES: c1(c(cc(cc1)Cl)N)NC1CCC(CC1)O
• Canonical SMILES: OC1CCC(CC1)Nc1ccc(cc1N)Cl
• InChI: InChI=1S/C12H17ClN2O/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: CYNILYKQSBINIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11186993
• PubChem SID: 164328983
• PubChem CID: 18509767

CALCULATED PROPERTIES

• Acid pKa: 15.256573
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.548486
• LogD (pH = 7.4): 1.6325104
• Log P: 1.6336946
• Molar Refractivity: 68.4407 cm^3
• Polarizability: 25.408875 Å^3
• Polar Surface Area: 58.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.457

Product Information

• Purity: 95%