2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one

• ChemBase ID: 266808
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(=O)(N1CCC(CC1)CO)C(CC(C)C)N
• Canonical SMILES: OCC1CCN(CC1)C(=O)C(CC(C)C)N
• InChI: InChI=1S/C12H24N2O2/c1-9(2)7-11(13)12(16)14-5-3-10(8-15)4-6-14/h9-11,15H,3-8,13H2,1-2H3
• InChIKey: SFHQTPAZNMCFQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
• IUPAC Traditional name: 2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
• Synonyms: 2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one

Database IDs

• MDL Number: MFCD11133087
• PubChem SID: 164322718
• PubChem CID: 43133251

CALCULATED PROPERTIES

• Acid pKa: 15.467148
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5808573
• LogD (pH = 7.4): -0.96568936
• Log P: 0.0944687
• Molar Refractivity: 64.3288 cm^3
• Polarizability: 25.45923 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.037

Product Information

• Purity: 95%