2-(piperazin-1-ylmethyl)-4-(propan-2-yl)morpholine

• ChemBase ID: 271340
• Molecular Formular: C12H25N3O
• Molecular Mass: 227.3464
• Monoisotopic Mass: 227.19976244
• SMILES: N1(CC(OCC1)CN1CCNCC1)C(C)C
• Canonical SMILES: CC(N1CCOC(C1)CN1CCNCC1)C
• InChI: InChI=1S/C12H25N3O/c1-11(2)15-7-8-16-12(10-15)9-14-5-3-13-4-6-14/h11-13H,3-10H2,1-2H3
• InChIKey: ALTPGGUBKWRYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperazin-1-ylmethyl)-4-(propan-2-yl)morpholine
• IUPAC Traditional name: 4-isopropyl-2-(piperazin-1-ylmethyl)morpholine
• Synonyms: 2-(piperazin-1-ylmethyl)-4-(propan-2-yl)morpholine

Database IDs

• MDL Number: MFCD19381847
• PubChem SID: 164327250
• PubChem CID: 54592597

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.081292
• LogD (pH = 7.4): -2.056766
• Log P: 0.28753522
• Molar Refractivity: 66.6747 cm^3
• Polarizability: 26.648722 Å^3
• Polar Surface Area: 27.74 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.463

Product Information

• Purity: 95%