N-(4-hydroxycyclohexyl)-2-(methylamino)acetamide hydrochloride

• ChemBase ID: 260983
• Molecular Formular: C9H19ClN2O2
• Molecular Mass: 222.71236
• Monoisotopic Mass: 222.11350554
• SMILES: C(=O)(NC1CCC(CC1)O)CNC.Cl
• Canonical SMILES: CNCC(=O)NC1CCC(CC1)O.Cl
• InChI: InChI=1S/C9H18N2O2.ClH/c1-10-6-9(13)11-7-2-4-8(12)5-3-7;/h7-8,10,12H,2-6H2,1H3,(H,11,13);1H
• InChIKey: FZPHLWWSYVXNDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxycyclohexyl)-2-(methylamino)acetamide hydrochloride
• IUPAC Traditional name: N-(4-hydroxycyclohexyl)-2-(methylamino)acetamide hydrochloride
• Synonyms: N-(4-hydroxycyclohexyl)-2-(methylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD12197381
• PubChem SID: 164316893
• PubChem CID: 45791678

CALCULATED PROPERTIES

• Acid pKa: 15.123975
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.8565907
• LogD (pH = 7.4): -2.2999249
• Log P: -0.8856097
• Molar Refractivity: 50.1806 cm^3
• Polarizability: 19.94658 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): -1.32

Product Information

• Purity: 95%