1-methyl-4-(pyrrolidin-3-yl)piperazine

• ChemBase ID: 307669
• Molecular Formular: C9H19N3
• Molecular Mass: 169.26726
• Monoisotopic Mass: 169.15789762
• SMILES: N1(CCN(CC1)C)C1CCNC1
• Canonical SMILES: CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C9H19N3/c1-11-4-6-12(7-5-11)9-2-3-10-8-9/h9-10H,2-8H2,1H3
• InChIKey: SCNMGRFCMUWUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(pyrrolidin-3-yl)piperazine
• IUPAC Traditional name: 1-methyl-4-(pyrrolidin-3-yl)piperazine
• Synonyms: 1-methyl-4-(3-pyrrolidinyl)piperazine

Database IDs

• CAS Number: 202991-92-2
• MDL Number: MFCD09036209

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.078887
• LogD (pH = 7.4): -4.0796247
• Log P: -0.3789125
• Molar Refractivity: 51.3292 cm^3
• Polarizability: 20.440634 Å^3
• Polar Surface Area: 18.51 Å^2