5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine

• ChemBase ID: 63026
• Molecular Formular: C11H16N2
• Molecular Mass: 176.25814
• Monoisotopic Mass: 176.13134852
• SMILES: n1c(CC2CNCC2)ccc(c1)C
• Canonical SMILES: Cc1ccc(nc1)CC1CNCC1
• InChI: InChI=1S/C11H16N2/c1-9-2-3-11(13-7-9)6-10-4-5-12-8-10/h2-3,7,10,12H,4-6,8H2,1H3
• InChIKey: DUAPMMFYSPWVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine
• IUPAC Traditional name: 5-methyl-2-(pyrrolidin-3-ylmethyl)pyridine
• Synonyms: 5-Methyl-2-pyrrolidin-3-ylmethyl-pyridine

Database IDs

• MDL Number: MFCD07383528
• PubChem SID: 162028765
• PubChem CID: 66509999

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9346582
• LogD (pH = 7.4): -1.7822227
• Log P: 1.3259294
• Molar Refractivity: 53.8625 cm^3
• Polarizability: 21.140825 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false