4-[(cyclopropylamino)methyl]-2-methoxyphenol hydrochloride

• ChemBase ID: 263006
• Molecular Formular: C11H16ClNO2
• Molecular Mass: 229.70324
• Monoisotopic Mass: 229.08695644
• SMILES: C1(CC1)NCc1cc(c(cc1)O)OC.Cl
• Canonical SMILES: COc1cc(CNC2CC2)ccc1O.Cl
• InChI: InChI=1S/C11H15NO2.ClH/c1-14-11-6-8(2-5-10(11)13)7-12-9-3-4-9;/h2,5-6,9,12-13H,3-4,7H2,1H3;1H
• InChIKey: IUVLUGSNVUOHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195942
• PubChem SID: 164318916
• PubChem CID: 45792216

CALCULATED PROPERTIES

• Acid pKa: 10.066185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5756962
• LogD (pH = 7.4): -0.25515056
• Log P: 1.1181018
• Molar Refractivity: 54.9613 cm^3
• Polarizability: 21.60914 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.276

Product Information

• Purity: 95%