4-(2-aminoethyl)-2-cyclohexylphenol

• ChemBase ID: 4996
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: c1(ccc(CCN)cc1C1CCCCC1)O
• Canonical SMILES: NCCc1ccc(c(c1)C1CCCCC1)O
• InChI: InChI=1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2
• InChIKey: DOCCSEDGBYCYLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-aminoethyl)-2-cyclohexylphenol
• IUPAC Traditional name: 4-(2-aminoethyl)-2-cyclohexylphenol
• Synonyms: 4-(2-aminoethyl)-2-cyclohexylphenol

Database IDs

• PubChem SID: 160968428; 99443816
• PubChem CID: 24748051

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.76876
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.1879402
• LogD (pH = 7.4): 0.87370527
• Log P: 2.9012852
• Molar Refractivity: 67.4589 cm^3
• Polarizability: 26.326351 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.34
• LOG S: -3.69
• Solubility (Water): 4.51e-02 g/l

DETAILS

DrugBank - DB07345

Drug information: experimental