1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 256048
• Molecular Formular: C13H22N2
• Molecular Mass: 206.32718
• Monoisotopic Mass: 206.17829871
• SMILES: n1(CC2N(CCC2)CC)c(ccc1C)C
• Canonical SMILES: CCN1CCCC1Cn1c(C)ccc1C
• InChI: InChI=1S/C13H22N2/c1-4-14-9-5-6-13(14)10-15-11(2)7-8-12(15)3/h7-8,13H,4-6,9-10H2,1-3H3
• InChIKey: DGLGETREWQMTCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethylpyrrole
• Synonyms: 1-[(1-ethylpyrrolidin-2-yl)methyl]-2,5-dimethyl-1H-pyrrole

Database IDs

• MDL Number: MFCD06340121
• PubChem SID: 164311958
• PubChem CID: 3388177

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.94354594
• LogD (pH = 7.4): -0.03871058
• Log P: 2.5169456
• Molar Refractivity: 65.9918 cm^3
• Polarizability: 25.195555 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.352

Product Information

• Purity: 95%