2-(pyrrolidin-1-ylmethyl)piperidine

• ChemBase ID: 19247
• Molecular Formular: C10H20N2
• Molecular Mass: 168.2792
• Monoisotopic Mass: 168.16264865
• SMILES: N1(CC2NCCCC2)CCCC1
• Canonical SMILES: C1CCC(NC1)CN1CCCC1
• InChI: InChI=1S/C10H20N2/c1-2-6-11-10(5-1)9-12-7-3-4-8-12/h10-11H,1-9H2
• InChIKey: GJJCBYJAVZCDCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-ylmethyl)piperidine; 2-[(pyrrolidin-1-yl)methyl]piperidine
• IUPAC Traditional name: 2-(pyrrolidin-1-ylmethyl)piperidine
• Synonyms: 2-Pyrrolidin-1-ylmethyl-piperidine; 2-(pyrrolidin-1-ylmethyl)piperidine

Database IDs

• CAS Number: 100158-63-2
• MDL Number: MFCD03426449
• PubChem SID: 160982554
• PubChem CID: 2760541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9581685
• LogD (pH = 7.4): -1.7454784
• Log P: 1.1416967
• Molar Refractivity: 52.0657 cm^3
• Polarizability: 20.7646 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%