3-(aminomethyl)-3-hydroxy-1-methylpiperidin-2-one

• ChemBase ID: 309238
• Molecular Formular: C7H14N2O2
• Molecular Mass: 158.19826
• Monoisotopic Mass: 158.1055277
• SMILES: C1(=O)C(O)(CN)CCCN1C
• Canonical SMILES: NCC1(O)CCCN(C1=O)C
• InChI: InChI=1S/C7H14N2O2/c1-9-4-2-3-7(11,5-8)6(9)10/h11H,2-5,8H2,1H3
• InChIKey: QTRBIRYLONPOQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-3-hydroxy-1-methylpiperidin-2-one
• IUPAC Traditional name: 3-(aminomethyl)-3-hydroxy-1-methylpiperidin-2-one
• Synonyms: 3-(aminomethyl)-3-hydroxy-1-methyl-2-piperidinone

Database IDs

• MDL Number: MFCD18917018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.236802
• LogD (pH = 7.4): -2.6636229
• Log P: -1.5034564
• Molar Refractivity: 41.1623 cm^3
• Polarizability: 16.280312 Å^3
• Polar Surface Area: 66.56 Å^2