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

• ChemBase ID: 806250
• Molecular Formular: C13H18Cl3NO
• Molecular Mass: 310.64712
• Monoisotopic Mass: 309.04539724
• SMILES: Cl.C1(CCC(CC1)(c1cc(c(cc1)Cl)Cl)CN)O
• Canonical SMILES: NCC1(CCC(CC1)O)c1ccc(c(c1)Cl)Cl.Cl
• InChI: InChI=1S/C13H17Cl2NO.ClH/c14-11-2-1-9(7-12(11)15)13(8-16)5-3-10(17)4-6-13;/h1-2,7,10,17H,3-6,8,16H2;1H
• InChIKey: CMSVCYNXJPGOLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 15.25892
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.16121693
• LogD (pH = 7.4): 0.81365085
• Log P: 2.822
• Molar Refractivity: 71.436 cm^3
• Polarizability: 28.326935 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%