2-{[2,6-bis(propan-2-yl)phenyl]amino}ethan-1-ol

• ChemBase ID: 265648
• Molecular Formular: C14H23NO
• Molecular Mass: 221.33852
• Monoisotopic Mass: 221.17796436
• SMILES: c1(c(C(C)C)cccc1C(C)C)NCCO
• Canonical SMILES: OCCNc1c(cccc1C(C)C)C(C)C
• InChI: InChI=1S/C14H23NO/c1-10(2)12-6-5-7-13(11(3)4)14(12)15-8-9-16/h5-7,10-11,15-16H,8-9H2,1-4H3
• InChIKey: UMAZPYIDZHFJSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2,6-bis(propan-2-yl)phenyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-[(2,6-diisopropylphenyl)amino]ethanol
• Synonyms: 2-{[2,6-bis(propan-2-yl)phenyl]amino}ethan-1-ol

Database IDs

• MDL Number: MFCD14705814
• PubChem SID: 164321558
• PubChem CID: 13378299

CALCULATED PROPERTIES

• Acid pKa: 15.588386
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2379074
• LogD (pH = 7.4): 3.2458382
• Log P: 3.2459402
• Molar Refractivity: 70.9257 cm^3
• Polarizability: 26.681772 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 3.731

Product Information

• Purity: 95%