4-(aminomethyl)-4-(3-chlorophenyl)cyclohexan-1-ol hydrochloride

• ChemBase ID: 806249
• Molecular Formular: C13H19Cl2NO
• Molecular Mass: 276.20206
• Monoisotopic Mass: 275.08436959
• SMILES: Cl.C1(CCC(CC1)(c1cc(ccc1)Cl)CN)O
• Canonical SMILES: NCC1(CCC(CC1)O)c1cccc(c1)Cl.Cl
• InChI: InChI=1S/C13H18ClNO.ClH/c14-11-3-1-2-10(8-11)13(9-15)6-4-12(16)5-7-13;/h1-3,8,12,16H,4-7,9,15H2;1H
• InChIKey: ORCWREAJDDPKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-4-(3-chlorophenyl)cyclohexan-1-ol hydrochloride
• IUPAC Traditional name: 4-(aminomethyl)-4-(3-chlorophenyl)cyclohexan-1-ol hydrochloride
• Synonyms: 4-(AMINOMETHYL)-4-(3-CHLOROPHENYL)CYCLOHEXANOL HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 15.25892
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7656461
• LogD (pH = 7.4): 0.20641623
• Log P: 2.2179554
• Molar Refractivity: 66.6312 cm^3
• Polarizability: 26.415638 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%