2-methyl-N-(piperidin-4-yl)propanamide hydrochloride

• ChemBase ID: 45783
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(NC1CCNCC1)C(C)C.Cl
• Canonical SMILES: CC(C(=O)NC1CCNCC1)C.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-7(2)9(12)11-8-3-5-10-6-4-8;/h7-8,10H,3-6H2,1-2H3,(H,11,12);1H
• InChIKey: SSUKHLFBFXMTQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(piperidin-4-yl)propanamide hydrochloride
• IUPAC Traditional name: 2-methyl-N-(piperidin-4-yl)propanamide hydrochloride
• Synonyms: 2-Methyl-N-(4-piperidinyl)propanamide hydrochloride; 2-methyl-N-(piperidin-4-yl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD11809618
• PubChem SID: 162050546
• PubChem CID: 42941946

CALCULATED PROPERTIES

• Acid pKa: 16.156984
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1395373
• LogD (pH = 7.4): -2.4552295
• Log P: 0.080668055
• Molar Refractivity: 48.7204 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): -0.628

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%