2-{1-[(4-hydroxycyclohexyl)amino]propyl}phenol

• ChemBase ID: 268043
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: c1(C(NC2CCC(CC2)O)CC)c(O)cccc1
• Canonical SMILES: CCC(c1ccccc1O)NC1CCC(CC1)O
• InChI: InChI=1S/C15H23NO2/c1-2-14(13-5-3-4-6-15(13)18)16-11-7-9-12(17)10-8-11/h3-6,11-12,14,16-18H,2,7-10H2,1H3
• InChIKey: YQIFGXBNIOBOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-hydroxycyclohexyl)amino]propyl}phenol
• IUPAC Traditional name: 2-{1-[(4-hydroxycyclohexyl)amino]propyl}phenol
• Synonyms: 2-{1-[(4-hydroxycyclohexyl)amino]propyl}phenol

Database IDs

• MDL Number: MFCD11144177
• PubChem SID: 164323953
• PubChem CID: 43193954

CALCULATED PROPERTIES

• Acid pKa: 8.075788
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5364117
• LogD (pH = 7.4): 0.7017031
• Log P: 1.4094666
• Molar Refractivity: 72.9134 cm^3
• Polarizability: 28.923695 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.575

Product Information

• Purity: 95%