4-[(tert-butylamino)methyl]-2-methoxyphenol hydrochloride

• ChemBase ID: 260963
• Molecular Formular: C12H20ClNO2
• Molecular Mass: 245.7457
• Monoisotopic Mass: 245.11825657
• SMILES: c1(c(ccc(c1)CNC(C)(C)C)O)OC.Cl
• Canonical SMILES: COc1cc(CNC(C)(C)C)ccc1O.Cl
• InChI: InChI=1S/C12H19NO2.ClH/c1-12(2,3)13-8-9-5-6-10(14)11(7-9)15-4;/h5-7,13-14H,8H2,1-4H3;1H
• InChIKey: LYZNRJZRVXHTOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(tert-butylamino)methyl]-2-methoxyphenol hydrochloride
• IUPAC Traditional name: 4-[(tert-butylamino)methyl]-2-methoxyphenol hydrochloride
• Synonyms: 4-[(tert-butylamino)methyl]-2-methoxyphenol hydrochloride

Database IDs

• MDL Number: MFCD12197380
• PubChem SID: 164316873
• PubChem CID: 45791676

CALCULATED PROPERTIES

• Acid pKa: 9.373022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.069867
• LogD (pH = 7.4): -0.11109672
• Log P: 1.575959
• Molar Refractivity: 61.5557 cm^3
• Polarizability: 24.183369 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 1.929

Product Information

• Purity: 95%