1-(1-methoxypropan-2-yl)piperazine

• ChemBase ID: 88685
• Molecular Formular: C8H18N2O
• Molecular Mass: 158.24132
• Monoisotopic Mass: 158.14191321
• SMILES: N1(C(C)COC)CCNCC1
• Canonical SMILES: COCC(N1CCNCC1)C
• InChI: InChI=1S/C8H18N2O/c1-8(7-11-2)10-5-3-9-4-6-10/h8-9H,3-7H2,1-2H3
• InChIKey: NNFUHFBTNNTORE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methoxypropan-2-yl)piperazine
• IUPAC Traditional name: 1-(1-methoxypropan-2-yl)piperazine
• Synonyms: 1-(1-Methoxyprop-2-yl)piperazine

Database IDs

• MDL Number: MFCD02093536
• PubChem SID: 162075606
• PubChem CID: 2736773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3367565
• LogD (pH = 7.4): -1.9801358
• Log P: 0.023840623
• Molar Refractivity: 46.2058 cm^3
• Polarizability: 18.481222 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant