4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexan-1-ol hydrochloride

• ChemBase ID: 806247
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: Cl.C1(CCC(CC1)(c1ccc(cc1)OC)CN)O
• Canonical SMILES: NCC1(CCC(CC1)O)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-17-13-4-2-11(3-5-13)14(10-15)8-6-12(16)7-9-14;/h2-5,12,16H,6-10,15H2,1H3;1H
• InChIKey: OZUKALIZNFKGIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-4-(4-methoxyphenyl)cyclohexan-1-ol hydrochloride
• Synonyms: 4-(AMINOMETHYL)-4-(4-METHOXYPHENYL)CYCLOHEXANOL HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 15.25892
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5323367
• LogD (pH = 7.4): -0.5985998
• Log P: 1.4562395
• Molar Refractivity: 68.2896 cm^3
• Polarizability: 27.075079 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%