4-(aminomethyl)-4-(3,4-dimethoxyphenyl)cyclohexan-1-ol hydrochloride

• ChemBase ID: 816141
• Molecular Formular: C15H24ClNO3
• Molecular Mass: 301.80896
• Monoisotopic Mass: 301.14447131
• SMILES: Cl.C1(CCC(CC1)(c1cc(c(cc1)OC)OC)CN)O
• Canonical SMILES: NCC1(CCC(CC1)O)c1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C15H23NO3.ClH/c1-18-13-4-3-11(9-14(13)19-2)15(10-16)7-5-12(17)6-8-15;/h3-4,9,12,17H,5-8,10,16H2,1-2H3;1H
• InChIKey: BUASVKSLAPHAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-4-(3,4-dimethoxyphenyl)cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-4-(3,4-dimethoxyphenyl)cyclohexan-1-ol hydrochloride
• Synonyms: 4-(AMINOMETHYL)-4-(3,4-DIMETHOXYPHENYL)CYCLOHEXANOL HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 15.25892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6879898
• LogD (pH = 7.4): -0.7382325
• Log P: 1.2985681
• Molar Refractivity: 74.7528 cm^3
• Polarizability: 29.590958 Å^3
• Polar Surface Area: 64.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%