3-[(2-methylpropyl)amino]phenol

• ChemBase ID: 278358
• Molecular Formular: C10H15NO
• Molecular Mass: 165.2322
• Monoisotopic Mass: 165.11536411
• SMILES: N(c1cc(O)ccc1)CC(C)C
• Canonical SMILES: CC(CNc1cccc(c1)O)C
• InChI: InChI=1S/C10H15NO/c1-8(2)7-11-9-4-3-5-10(12)6-9/h3-6,8,11-12H,7H2,1-2H3
• InChIKey: MQFIBILAYLDHAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropyl)amino]phenol
• IUPAC Traditional name: 3-[(2-methylpropyl)amino]phenol
• Synonyms: 3-[(2-methylpropyl)amino]phenol

Database IDs

• MDL Number: MFCD09744928
• PubChem SID: 164334268
• PubChem CID: 15918814

CALCULATED PROPERTIES

• Acid pKa: 9.796767
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3179326
• LogD (pH = 7.4): 2.384058
• Log P: 2.386762
• Molar Refractivity: 51.9769 cm^3
• Polarizability: 19.445744 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%