2-(2-aminopropan-2-yl)-5-methoxyphenol hydrochloride

• ChemBase ID: 244806
• Molecular Formular: C10H16ClNO2
• Molecular Mass: 217.69254
• Monoisotopic Mass: 217.08695644
• SMILES: c1(c(cc(cc1)OC)O)C(N)(C)C.Cl
• Canonical SMILES: COc1ccc(c(c1)O)C(N)(C)C.Cl
• InChI: InChI=1S/C10H15NO2.ClH/c1-10(2,11)8-5-4-7(13-3)6-9(8)12;/h4-6,12H,11H2,1-3H3;1H
• InChIKey: AQVTVMANNPPNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopropan-2-yl)-5-methoxyphenol hydrochloride
• IUPAC Traditional name: 2-(2-aminopropan-2-yl)-5-methoxyphenol hydrochloride
• Synonyms: 2-(2-aminopropan-2-yl)-5-methoxyphenol hydrochloride

Database IDs

• MDL Number: MFCD22741250
• PubChem SID: 164300716
• PubChem CID: 71757587

CALCULATED PROPERTIES

• Acid pKa: 8.23823
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6034076
• LogD (pH = 7.4): -0.4441816
• Log P: 0.36935663
• Molar Refractivity: 52.0325 cm^3
• Polarizability: 20.494568 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%